Monograph pubs.acs.org/doi/book/10.1021/acsreagents
Polychlorinated Biphenyl Congeners Part 5, Assay and Identification of Standard-Grade Reference Materials: Specifications and Tests eISBN: 9780841230460 Tom Tyner Chair, ACS Committee on Analytical Reagents James Francis Secretary, ACS Committee on Analytical Reagents
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ABSTRACT This ACS Reagent Chemicals Standard-Grade Reference Materials monograph for Polychlorinated Biphenyl Congeners, in addition to common physical constants, details the following specifications and corresponding tests for verifying that a substance meets ACS Standard-Grade specifications including: Identity by Infrared Spectroscopy, Identity by Gas Chromatography−Mass Spectrometry, Assay by Gas Chromatography, and Assay by Melting Point.
SPECIFICATIONS Identity by Infrared spectroscopy. . . . . . . . . . . . . . . . . Passes test Gas chromatography–mass spectrometry . . . . . Passes test
Assay by Gas chromatography (using two methods) . . . . ≥98.0% Melting point (for solids). . . . . . . . . . . . . . . Passes test
TESTS Identity by Infrared Spectroscopy Analyze the sample using the general procedure cited in [Part 2: Infrared Spectroscopy]. The spectrum must be consistent with either (1) the characteristic absorbances at the wavenumbers (cm–1) listed in Table 5-10 or (2) the spectrum listed for the compound in the NIST standardized library of compounds. However, absorbance frequency and intensity may be different due to different analysis techniques. The spectrum may also be compared to other published libraries of infrared spectra, if available.
Identity by Gas Chromatography−Mass Spectrometry Analyze the sample by gas chromatography–mass spectrometry using method GCMS–PCB1 described below. Method GCMS−PCB1 Ionization Mode . . . . . . . . . . . . . . . . . . . . Electron ionization/70 eV
© 2017 American Chemical Society
A
ACS Reagent Chemicals ACS Reagent Chemicals; American Chemical Society: Washington, DC, 2017.
DOI:10.1021/acsreagents.5011 ACS Reagent Chemicals, Part 5
ACS Reagent Chemicals
Monograph
pubs.acs.org/doi/book/10.1021/acsreagents
Column . . . . . . . . . . . . . . . . . . . . . . . . . . 5% Diphenyl–95% dimethylpolysiloxane, 30 m × 0.25 mm i.d., 0.25 µm film thickness Temperature Program. . . . . . . . . . . . . . . . . 140 °C for 1 min, then 10 °C/min to 340 °C, then hold 5 min Carrier Gas . . . . . . . . . . . . . . . . . . . . . . . Helium at 1 mL/min Injector . . . . . . . . . . . . . . . . . . . . . . . . . Split/splitless (10:1 split) Injector Temperature . . . . . . . . . . . . . . . . . 280 °C Scan Range . . . . . . . . . . . . . . . . . . . . . . . 40–600 amu Sample Size . . . . . . . . . . . . . . . . . . . . . . . 0.5 µL of a 2000 µg/mL solution The identifying ions for the compound listed in Table 5-10 must be present. The spectrum is compared to the NIST standardized library of compounds, if available. Ions in the test spectrum must match those found in the NIST spectrum.
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Assay by Gas Chromatography Analyze the sample by gas chromatography using method GCMS–PCB1 described above and method GC–PCB1 described below. Method GCMS−PCB1 Column . . . . . . . . . . . . . . . . . . . . . . . . . . 50% Diphenyl–50% dimethylpolysiloxane, 25 m × 0.53 mm i.d., 1.0 µm film thickness Detector . . . . . . . . . . . . . . . . . . . . . . . . . Flame ionization Detector Temperature . . . . . . . . . . . . . . . . 300 °C Injector . . . . . . . . . . . . . . . . . . . . . . . . . Splitless Injector Temperature . . . . . . . . . . . . . . . . . 280 °C Sample Size . . . . . . . . . . . . . . . . . . . . . . . 1 µL of a 1000 µg/mL solution Carrier Gas . . . . . . . . . . . . . . . . . . . . . . . Helium at 3 mL/min Temperature Program. . . . . . . . . . . . . . . . . 100 °C for 1 min, then 10 °C/min to 300 °C, then hold 5 min Measure the area under all peaks except the solvent. Calculate the analyte content in area percent for each analysis.
Assay by Melting Point Analyze the sample using the general procedure listed in [Part 2: Measurement of Physical Properties; Melting Point]. Assayed values must be within the temperature ranges stated in Table 5-10. The melting point assay should have a melting range of no more than 3 °C.
© 2017 American Chemical Society
B
ACS Reagent Chemicals ACS Reagent Chemicals; American Chemical Society: Washington, DC, 2017.
DOI:10.1021/acsreagents.5011 ACS Reagent Chemicals, Part 5
© 2017 American Chemical Society
2,2′,5-Trichlorobiphenyl
2,2′,6-Trichlorobiphenyl
2,3,3′-Trichlorobiphenyl
2,3,4-Trichlorobiphenyl
2,3,4′-Trichlorobiphenyl
2,3,5-Trichlorobiphenyl
2,3,6-Trichlorobiphenyl
2,3′,4-Trichlorobiphenyl
2,3′,5-Trichlorobiphenyl
2,3′,6-Trichlorobiphenyl
2,4,4′-Trichlorobiphenyl
2,4,5-Trichlorobiphenyl
19
20
21
22
23
24
25
26
27
28
29
3,4-Dichlorobiphenyl
12
18
3,3′-Dichlorobiphenyl
11
2,2′,4-Trichlorobiphenyl
2,6-Dichlorobiphenyl
10
2,2′,3-Trichlorobiphenyl
2,5-Dichlorobiphenyl
9
17
2,4′-Dichlorobiphenyl
8
16
2,4-Dichlorobiphenyl
7
4,4′-Dichlorobiphenyl
2,3′-Dichlorobiphenyl
6
15
2,3-Dichlorobiphenyl
5
3,5-Dichlorobiphenyl
2,2′-Dichlorobiphenyl
4
14
4-Chlorobiphenyl
3
3,4′-Dichlorobiphenyl
3-Chlorobiphenyl
2
13
2051-60-7
2-Chlorobiphenyl
1
C12H9Cl
C12H9Cl
C12H9Cl
Chemical Formula
C12H8Cl2
C12H8Cl2
C12H8Cl2
C12H8Cl2
C
ACS Reagent Chemicals ACS Reagent Chemicals; American Chemical Society: Washington, DC, 2017. C12H7Cl3 15862-07-4 C12H7Cl3
7012-37-5
38444-76-7 C12H7Cl3
38444-81-4 C12H7Cl3
55712-37-3 C12H7Cl3
55702-45-9 C12H7Cl3
55720-44-0 C12H7Cl3
38444-85-8 C12H7Cl3
55702-46-0 C12H7Cl3
38444-84-7 C12H7Cl3
257.54
257.54
257.54
257.54
257.54
257.54
257.54
257.54
257.54
257.54
257.54
257.54
37680-65-2 C12H7Cl3 38444-73-4 C12H7Cl3
257.54
257.54
223.10
223.10
223.10
223.10
223.10
223.10
223.10
223.10
223.10
223.10
223.10
223.10
188.65
188.65
188.65
Formula Weight
37680-66-3 C12H7Cl3
38444-78-9 C12H7Cl3
2050-68-2
34883-41-5 C12H8Cl2
2974-90-5
2974-92-7
2050-67-1
33146-45-1 C12H8Cl2
34883-39-1 C12H8Cl2
34883-43-7 C12H8Cl2
33284-50-3 C12H8Cl2
25569-80-6 C12H8Cl2
16605-91-7 C12H8Cl2
13029-08-8 C12H8Cl2
2051-62-9
2051-61-8
CAS No.
BZ Name No.
Table 5-10. Polychlorinated Biphenyl Cogeners Compound Data
1458
1469
786
1458
1463
1433
1414
1094
1444
781
754
758
1463
756
1097
1561
1098
1467
722
1428
1463
757
1469
756
759
752
1482
756
750
IR (cm−1) IR-1
699
1098
1434
1103
1109
1181
699
1452
1450
1451
1431
1463
821
1411
815
761
803
761
1597
698
1101
1471
817
1463
699
762
760
698
699
IR (cm−1) IR-2
1092
816
1444
1032
836
698
766
804
700
1398
779
1100
758
787
1477
806
785
1033
780
781
700
830
700
1467
1453
1467
1097
1477
1471
IR (cm−1) IR-3
1048
738
695
1464
1604
1385
1554
785
1364
1561
794
1019
1590
810
1488
1596
1475
1138
1468
761
766
1098
1107
1040
1410
1462
834
1597
1039
IR (cm−1) IR-4
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1447
1006
1561
696
787
763
1121
1494
837
702
1444
816
1105
1035
1007
697
832
1139
1566
1441
815
1008
825
825
1044
1064
1009
1570
771
IR (cm−1) IR-5
256
256
256
256
256
256
256
256
256
256
256
256
256
256
222
222
222
222
222
222
222
222
222
222
222
222
188
188
188
258
258
258
258
258
258
258
258
258
258
258
258
258
186
224
224
224
224
224
224
224
224
224
224
224
152
152
152
152
186
186
186
186
186
186
186
186
186
186
186
186
186
258
152
152
152
152
152
152
152
152
152
152
152
224
190
190
190
75–80
56–61
—
40–45
34–39
54–59
37–42
70–75
100–105
42–47
88–93
42–47
—
—
148–153
30–35
—
46–51
27–32
33–38
—
42–47
—
—
—
58–63
74–79
—
28–33
MS MS MS MP (°C) (m/z) (m/z) (m/z) MS-1 MS-2 MS-3
ACS Reagent Chemicals Monograph
pubs.acs.org/doi/book/10.1021/acsreagents
DOI:10.1021/acsreagents.5011 ACS Reagent Chemicals, Part 5
© 2017 American Chemical Society
2,2′,4,4′-Tetrachlorobiphenyl
2,2′,4,5-Tetrachlorobiphenyl
2,2′,4,5′-Tetrachlorobiphenyl
2,2′,4,6-Tetrachlorobiphenyl
2,2′,4,6′-Tetrachlorobiphenyl
2,2′,5,5′-Tetrachlorobiphenyl
2,2′,5,6′-Tetrachlorobiphenyl
2,2′,6,6′-Tetrachlorobiphenyl
2,3,3′,4-Tetrachlorobiphenyl
2,3,3′,4′-Tetrachlorobiphenyl
2,3,3′,5-Tetrachlorobiphenyl
2,3,3′,5′-Tetrachlorobiphenyl
47
48
49
50
51
52
53
54
55
56
57
58
2,2′,3,4-Tetrachlorobiphenyl
41
2,2′,3,6′-Tetrachlorobiphenyl
2,2′,3,3′-Tetrachlorobiphenyl
40
2,2′,3,6-Tetrachlorobiphenyl
3,4′,5-Trichlorobiphenyl
39
46
3,4,5-Trichlorobiphenyl
38
45
3,4,4′-Trichlorobiphenyl
37
2,2′,3,5′-Tetrachlorobiphenyl
3,3′,5-Trichlorobiphenyl
36
44
3,3′,4-Trichlorobiphenyl
35
2,2′,3,5-Tetrachlorobiphenyl
2′,3,5-Trichlorobiphenyl
34
43
2′,3,4-Trichlorobiphenyl
33
2,2′,3,4′-Tetrachlorobiphenyl
2,4′,6-Trichlorobiphenyl
32
42
2,4′,5-Trichlorobiphenyl
31
D
ACS Reagent Chemicals ACS Reagent Chemicals; American Chemical Society: Washington, DC, 2017. 41464-49-7 C12H6Cl4
70424-67-8 C12H6Cl4
41464-43-1 C12H6Cl4
74338-24-2 C12H6Cl4
15968-05-5 C12H6Cl4
41464-41-9 C12H6Cl4
35693-99-3 C12H6Cl4
68194-04-7 C12H6Cl4
62796-65-0 C12H6Cl4
41464-40-8 C12H6Cl4
70362-47-9 C12H6Cl4
291.98
291.98
291.98
291.98
291.98
291.98
291.98
291.98
291.98
291.98
291.98
291.98
C12H6Cl4
2437-79-8
291.98
291.98
291.98
291.98
291.98
291.98
291.98
257.54
257.54
257.54
257.54
257.54
257.54
257.54
257.54
257.54
257.54
Formula Weight
41464-47-5 C12H6Cl4
70362-45-7 C12H6Cl4
41464-39-5 C12H6Cl4
70362-46-8 C12H6Cl4
36559-22-5 C12H6Cl4
52663-59-9 C12H6Cl4
38444-93-8 C12H6Cl4
38444-88-1 C12H7Cl3
53555-66-1 C12H7Cl3
38444-90-5 C12H7Cl3
38444-87-0 C12H7Cl3
37680-69-6 C12H7Cl3
37680-68-5 C12H7Cl3
38444-86-9 C12H7Cl3
38444-77-4 C12H7Cl3
16606-02-3 C12H7Cl3
35693-92-6 C12H7Cl3
2,4,6-Trichlorobiphenyl
30
Chemical Formula
CAS No.
BZ Name No.
785
1555
1449
1446
798
1434
1463
1435
757
1459
1456
1465
779
1434
1450
758
837
1444
1441
1097
1434
1466
1561
1465
757
1461
787
1460
833
IR (cm−1) IR-1
Table 5-10. Polychlorinated Biphenyl Cogeners Compound Data (continued)
1560
1414
1036
1359
1434
1444
1102
790
1546
1100
1075
791
1435
757
1033
1412
1444
1365
782
1498
1546
1098
1592
737
1562
758
1433
1098
1544
IR (cm−1) IR-2
1387
1576
787
789
777
793
817
820
1429
1106
760
1107
1412
1386
1102
1388
787
757
1407
1559
761
815
807
786
1590
1136
780
1499
1581
IR (cm−1) IR-3
1570
1125
1136
743
1564
1099
1456
1107
1582
843
1347
1588
1563
1177
788
1123
1452
1436
1420
804
1377
1015
786
1138
809
1035
1440
1027
698
IR (cm−1) IR-4
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1585
697
752
1178
1084
780
1026
780
1373
1018
735
817
811
1440
755
1557
1417
1177
1041
827
813
1376
712
1553
1045
1041
1114
833
1371
IR (cm−1) IR-5
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
256
256
256
256
256
256
256
256
256
222
292
292
292
292
292
292
292
292
292
292
292
292
292
292
292
292
292
292
292
258
258
258
258
258
258
258
258
258
258
294
294
294
294
294
220
220
220
220
220
220
294
220
220
220
220
220
220
220
186
186
186
186
186
186
186
186
186
186
123–128
85–90
96–101
84–89
195–200
99–104
84–89
—
45–50
64–69
84–89
44–49
123–128
78–83
46–51
43–48
66–71
46–51
121–126
85–90
69–74
86–91
76–81
64–69
55–60
59–64
53–58
63–68
60–65
MS MS MS MP (°C) (m/z) (m/z) (m/z) MS-1 MS-2 MS-3
ACS Reagent Chemicals Monograph
pubs.acs.org/doi/book/10.1021/acsreagents
DOI:10.1021/acsreagents.5011 ACS Reagent Chemicals, Part 5
© 2017 American Chemical Society
2′,3,4,5-Tetrachlorobiphenyl
3,3′,4,4′-Tetrachlorobiphenyl
3,3′,4,5-Tetrachlorobiphenyl
3,3′,4,5′-Tetrachlorobiphenyl
3,3′,5,5′-Tetrachlorobiphenyl
3,4,4′,5-Tetrachlorobiphenyl
2,2′,3,3′,4-Pentachlorobiphenyl
2,2′,3,3′,5-Pentachlorobiphenyl
2,2′,3,3′,6-Pentachlorobiphenyl
2,2′,3,4,4′-Pentachlorobiphenyl
2,2′,3,4,5-Pentachlorobiphenyl
2,2′,3,4,5′-Pentachlorobiphenyl
76
77
78
79
80
81
82
83
84
85
86
87
2,3′,4′,5-Tetrachlorobiphenyl
70
2,4,4′,6-Tetrachlorobiphenyl
2,3′,4,6-Tetrachlorobiphenyl
69
2,4,4′,5-Tetrachlorobiphenyl
2,3′,4,5′-Tetrachlorobiphenyl
68
75
2,3′,4,5-Tetrachlorobiphenyl
67
74
2,3′,4,4′-Tetrachlorobiphenyl
66
2,3′,5′,6-Tetrachlorobiphenyl
2,3,5,6-Tetrachlorobiphenyl
65
73
2,3,4′,6-Tetrachlorobiphenyl
64
2,3′,5,5′-Tetrachlorobiphenyl
2,3,4′,5-Tetrachlorobiphenyl
63
72
2,3,4,6-Tetrachlorobiphenyl
62
2,3′,4′,6-Tetrachlorobiphenyl
2,3,4,5-Tetrachlorobiphenyl
61
71
2,3,4,4′-Tetrachlorobiphenyl
60
E
ACS Reagent Chemicals ACS Reagent Chemicals; American Chemical Society: Washington, DC, 2017. 38380-02-8 C12H5Cl5
55312-69-1 C12H5Cl5
65510-45-4 C12H5Cl5
52663-60-2 C12H5Cl5
60145-20-2 C12H5Cl5
52663-62-4 C12H5Cl5
70362-50-4 C12H6Cl4
33284-52-5 C12H6Cl4
41464-48-6 C12H6Cl4
70362-49-1 C12H6Cl4
326.42
326.42
326.42
326.42
326.42
326.42
291.98
291.98
291.98
291.98
291.98
291.98
70362-48-0 C12H6Cl4 32598-13-3 C12H6Cl4
291.98
291.98
291.98
291.98
291.98
291.98
291.98
291.98
291.98
291.98
291.98
291.98
291.98
291.98
291.98
291.98
291.98
Formula Weight
32598-12-2 C12H6Cl4
32690-93-0 C12H6Cl4
74338-23-1 C12H6Cl4
41464-42-0 C12H6Cl4
41464-46-4 C12H6Cl4
32598-11-1 C12H6Cl4
60233-24-1 C12H6Cl4
73575-52-7 C12H6Cl4
73557-53-8 C12H6Cl4
32598-10-0 C12H6Cl4
33284-54-7 C12H6Cl4
52663-58-8 C12H6Cl4
74472-34-7 C12H6Cl4
54230-22-7 C12H6Cl4
33284-53-6 C12H6Cl4
33025-41-1 C12H6Cl4
74472-33-6 C12H6Cl4
2,3,3′,6-Tetrachlorobiphenyl
59
Chemical Formula
CAS No.
BZ Name No.
1444
1409
1440
1434
1413
1439
1495
1559
806
1546
1464
757
1099
1458
789
1558
7 89
1460
845
847
1459
1463
700
1437
1433
1422
1414
1447
1434
IR (cm−1) IR-1
Table 5-10. Polychlorinated Biphenyl Cogeners Compound Data (continued)
819
1350
794
1044
787
1415
1121
1589
1590
1436
1137
1430
1583
1099
1413
808
1439
1033
1446
805
1453
817
1392
787
1098
1345
1350
1093
1442
IR (cm−1) IR-2
1101
759
1108
1178
1386
791
830
805
1552
811
816
1544
1447
1088
1568
1487
1435
1139
1580
1482
886
1107
1062
1498
1543
697
708
816
786
IR (cm−1) IR-3
1363
736
1179
812
1041
753
1416
1129
1481
1369
1033
1378
1544
1016
1600
1104
781
1105
1372
1569
697
1036
680
1094
808
819
766
836
709
IR (cm−1) IR-4
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1179
1178
817
785
1558
1179
1040
1378
1434
786
1363
812
1430
830
811
1569
1136
824
787
1597
789
777
1380
1181
1373
770
824
1363
812
IR (cm−1) IR-5
324
324
324
324
324
324
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
326
326
326
326
326
326
292
292
292
292
292
292
292
292
292
292
292
292
292
292
292
292
292
292
292
292
292
292
292
328
328
328
328
328
328
294
294
294
294
294
294
294
294
294
294
294
294
294
294
294
294
294
294
294
294
294
294
294
108–113
83–88
46–51
107–112
81–86
116–121
86–91
169–174
119–124
116–121
178–183
132–137
60–65
125–130
68–73
104–109
34–39
102–107
50–55
90–95
60–65
122–127
75–80
85–90
159–164
76–81
91–96
143–148
—
MS MS MS MP (°C) (m/z) (m/z) (m/z) MS-1 MS-2 MS-3
ACS Reagent Chemicals Monograph
pubs.acs.org/doi/book/10.1021/acsreagents
DOI:10.1021/acsreagents.5011 ACS Reagent Chemicals, Part 5
© 2017 American Chemical Society
2,3,3′,4,4′-Pentachlorobiphenyl
2,3,3′,4,5-Pentachlorobiphenyl
2,3,3′,4′,5-Pentachlorobiphenyl
2,3,3′,4,5′-Pentachlorobiphenyl
2,3,3′,4,6-Pentachlorobiphenyl
2,3,3′,4′,6-Pentachlorobiphenyl
2,3,3′,5,5′-Pentachlorobiphenyl
2,3,3′,5,6-Pentachlorobiphenyl
2,3,3′,5′,6-Pentachlorobiphenyl
2,3,4,4′,5-Pentachlorobiphenyl
2,3,4,4′,6-Pentachlorobiphenyl
2,3,4,5,6-Pentachlorobiphenyl
105
106
107
108
109
110
111
112
113
114
115
116
2,2′,4,4′,5-Pentachlorobiphenyl
99
2,2′,4,6,6′-Pentachlorobiphenyl
2,2′,3′,4,6-Pentachlorobiphenyl
98
2,2′,4,5′,6-Pentachlorobiphenyl
2,2′,3′,4,5-Pentachlorobiphenyl
97
104
2,2′,3,6,6′-Pentachlorobiphenyl
96
103
2,2′,3,5′,6-Pentachlorobiphenyl
95
2,2′,4,5,6′-Pentachlorobiphenyl
2,2′,3,5,6′-Pentachlorobiphenyl
94
102
2,2′,3,5,6-Pentachlorobiphenyl
93
2,2′,4,5,5′-Pentachlorobiphenyl
2,2′,3,5,5′-Pentachlorobiphenyl
92
101
2,2′,3,4′,6-Pentachlorobiphenyl
91
2,2′,4,4′,6-Pentachlorobiphenyl
2,2′,3,4′,5-Pentachlorobiphenyl
90
100
2,2′,3,4,6′-Pentachlorobiphenyl
89
F
ACS Reagent Chemicals ACS Reagent Chemicals; American Chemical Society: Washington, DC, 2017. 18259-05-7 C12H5Cl5
74472-38-1 C12H5Cl5
74472-37-0 C12H5Cl5
68194-10-5 C12H5Cl5
74472-36-9 C12H5Cl5
39635-32-0 C12H5Cl5
38380-03-9 C12H5Cl5
74472-35-8 C12H5Cl5
70362-41-3 C12H5Cl5
70424-68-9 C12H5Cl5
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
32598-14-4 C12H5Cl5 70424-69-0 C12H5Cl5
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
Formula Weight
56558-16-8 C12H5Cl5
60145-21-3 C12H5Cl5
68194-06-9 C12H5Cl5
37680-73-2 C12H5Cl5
39485-83-1 C12H5Cl5
38380-01-1 C12H5Cl5
60233-25-2 C12H5Cl5
41464-51-1 C12H5Cl5
73575-54-9 C12H5Cl5
38379-99-6 C12H5Cl5
73575-55-0 C12H5Cl5
73575-56-1 C12H5Cl5
52663-61-3 C12H5Cl5
68194-05-8 C12H5Cl5
68194-07-1 C12H5Cl5
73575-57-2 C12H5Cl5
55215-17-3 C12H5Cl5
2,2′,3,4,6-Pentachlorobiphenyl
88
Chemical Formula
CAS No.
BZ Name No.
701
1342
1413
1568
719
1555
1435
704
806
1480
1412
1443
1436
1439
1438
1457
800
1456
848
1445
1429
816
1408
1395
1475
1438
850
1430
1346
IR (cm−1) IR-1
Table 5-10. Polychlorinated Biphenyl Cogeners Compound Data (continued)
1351
1419
1496
814
1390
1414
1177
1343
1567
1138
1348
1136
1416
851
793
1101
1432
1450
1431
1417
796
1033
794
741
1101
846
1416
791
1424
IR (cm−1) IR-2
1329
747
1346
1178
1063
1377
1037
1430
1427
821
1400
1355
836
1097
781
1075
1580
801
1413
789
1437
1180
1436
678
1036
809
819
1435
743
IR (cm−1) IR-3
1386
1097
738
1377
1165
1568
813
1415
1357
1415
698
787
1579
818
1096
1144
1098
1098
1547
1060
1179
1436
1385
1044
832
1107
1109
1368
761
IR (cm−1) IR-4
Downloaded by NEW YORK UNIV on May 18, 2017 | http://pubs.acs.org Publication Date (Web): February 28, 2017 | doi: 10.1021/acsreagents.5011
1372
821
1018
701
708
809
1135
824
1594
1036
789
1036
795
1371
1477
1480
1547
1107
785
889
812
1098
780
1166
1390
1178
1389
778
1570
IR (cm−1) IR-5
324
324
324
324
324
324
324
324
324
324
324
324
324
324
324
324
324
324
324
324
324
324
324
324
324
324
324
324
324
326
326
326
326
326
326
326
326
326
326
326
326
326
326
326
326
326
326
326
326
326
326
326
326
326
326
326
326
326
328
328
328
328
328
328
328
328
328
328
328
328
328
328
328
328
328
328
328
328
328
328
328
328
328
328
328
328
328
121–126
63–68
96–101
54–59
89–94
105–110
81–86
68–73
118–123
94–99
83–88
115–120
85–90
67–72
69–74
76–81
—
57–62
92–97
76–81
117–122
91–96
80–85
94–99
58–63
60–65
49–54
83–88
64–69
MS MS MS MP (°C) (m/z) (m/z) (m/z) MS-1 MS-2 MS-3
ACS Reagent Chemicals Monograph
pubs.acs.org/doi/book/10.1021/acsreagents
DOI:10.1021/acsreagents.5011 ACS Reagent Chemicals, Part 5
© 2017 American Chemical Society
2,2′,3,3′,5,6-Hexachlorobiphenyl
2,2′,3,3′,5,6′-Hexachlorobiphenyl
2,2′,3,3′,6,6′-Hexachlorobiphenyl
2,2′,3,4,4′,5-Hexachlorobiphenyl
2,2′,3,4,4′,5′-Hexachlorobiphenyl
2,2′,3,4,4′,6-Hexachlorobiphenyl
2,2′,3,4,4′,6′-Hexachlorobiphenyl
2,2′,3,4,5,5′-Hexachlorobiphenyl
2,2′,3,4,5,6-Hexachlorobiphenyl
2,2′,3,4,5,6′-Hexachlorobiphenyl
2,2′,3,4,5′,6-Hexachlorobiphenyl
2,2′,3,4,6,6′-Hexachlorobiphenyl
134
135
136
137
138
139
140
141
142
143
144
145
2,2′,3,3′,4,4′-Hexachlorobiphenyl
128
2,2′,3,3′,5,5′-Hexachlorobiphenyl
3,3′,4,5,5′-Pentachlorobiphenyl
127
2,2′,3,3′,4,6′-Hexachlorobiphenyl
3,3′,4,4′,5-Pentachlorobiphenyl
126
133
2′,3,4,5,6′-Pentachlorobiphenyl
125
132
2′,3,4,5,5′-Pentachlorobiphenyl
124
2,2′,3,3′,4,6-Hexachlorobiphenyl
2′,3,4,4′,5-Pentachlorobiphenyl
123
131
2′,3,3′,4,5-Pentachlorobiphenyl
122
2,2′,3,3′,4,5′-Hexachlorobiphenyl
2,3′,4,5′,6-Pentachlorobiphenyl
121
130
2,3′,4,5,5′-Pentachlorobiphenyl
120
2,2′,3,3′,4,5-Hexachlorobiphenyl
2,3′,4,4′,6-Pentachlorobiphenyl
119
129
2,3′,4,4′,5-Pentachlorobiphenyl
118
G
ACS Reagent Chemicals ACS Reagent Chemicals; American Chemical Society: Washington, DC, 2017. 74472-40-5 C12H4Cl6
68194-14-9 C12H4Cl6
68194-15-0 C12H4Cl6
41411-61-4 C12H4Cl6
52712-04-6 C12H4Cl6
59291-64-4 C12H4Cl6
56030-56-9 C12H4Cl6
35065-28-2 C12H4Cl6
35694-06-5 C12H4Cl6
38411-22-2 C12H4Cl6
360.86
360.86
360.86
360.86
360.86
360.86
360.86
360.86
360.86
360.86
360.86
360.86
52704-70-8 C12H4Cl6 52744-13-5 C12H4Cl6
360.86
360.86
360.86
360.86
360.86
360.86
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
326.42
Formula Weight
35694-04-3 C12H4Cl6
38380-05-1 C12H4Cl6
61798-70-7 C12H4Cl6
52663-66-8 C12H4Cl6
52215-18-4 C12H4Cl6
38380-07-3 C12H4Cl6
39635-33-1 C12H5Cl5
57465-28-8 C12H5Cl5
74472-39-2 C12H5Cl5
70424-70-3 C12H5Cl5
65510-44-3 C12H5Cl5
76842-07-4 C12H5Cl5
56558-18-0 C12H5Cl5
68194-12-7 C12H5Cl5
56558-17-9 C12H5Cl5
31508-00-6 C12H5Cl5
68194-11-6 C12H5Cl5
2,3,4′,5,6-Pentachlorobiphenyl
117
Chemical Formula
CAS No.
BZ Name No.
1409
1344
1404
1353
1421
1426
1424
1440
1413
1179
1043
735
1557
1431
1412
1413
1410
1434
1545
1432
1419
1433
1431
1430
854
1470
1431
1455
1495
IR (cm−1) IR-1
Table 5-10. Polychlorinated Biphenyl Cogeners Compound Data (continued)
1346
1433
1349
742
1348
804
801
805
1350
1430
1417
1397
1125
1181
1345
818
1348
1184
808
811
790
1544
810
785
1596
1565
853
1094
1059
IR (cm−1) IR-2
780
1428
798
1329
1099
859
1346
1368
789
813
1181
1071
835
811
1425
1390
1420
796
1420
1033
1434
817
1365
1544
1564
808
1447
1142
1385
IR (cm−1) IR-3
796
1099
1436
1387
1474
1366
1108
1054
1106
1049
812
1049
1378
1365
740
1460
788
1356
1586
1144
817
814
1483
1164
801
1430
1579
1051
677
IR (cm−1) IR-4
Downloaded by NEW YORK UNIV on May 18, 2017 | http://pubs.acs.org Publication Date (Web): February 28, 2017 | doi: 10.1021/acsreagents.5011
1572
818
1565
690
819
1576
819
1180
821
1407
1369
1167
869
875
788
1361
735
817
1416
1359
1547
1102
1110
817
1372
1569
1544
824
1095
IR (cm−1) IR-5
358
358
358
358
358
358
358
358
358
358
358
358
358
358
358
358
358
358
358
324
324
324
324
324
324
324
324
324
324
360
360
360
360
360
360
360
360
360
360
360
360
360
360
360
360
360
360
326
326
326
326
326
326
326
326
326
326
326
362
362
362
362
362
362
362
362
362
362
362
362
362
362
362
362
362
362
328
328
328
328
328
328
328
328
328
328
328
134–139
70–75
87–92
132–137
86–91
66–71
76–81
77–82
79–84
111–116
100–105
130–135
125–130
115–120
133–138
112–117
100–105
148–153
150–155
158–163
124–129
114–119
132–137
115–120
91–96
129–134
73–78
109–114
166–171
MS MS MS MP (°C) (m/z) (m/z) (m/z) MS-1 MS-2 MS-3
ACS Reagent Chemicals Monograph
pubs.acs.org/doi/book/10.1021/acsreagents
DOI:10.1021/acsreagents.5011 ACS Reagent Chemicals, Part 5
© 2017 American Chemical Society
2,3,3′,4′,5,6-Hexachlorobiphenyl
2,3,3′,4′,5′,6-Hexachlorobiphenyl
2,3,3′,5,5′,6-Hexachlorobiphenyl
2,3,4,4′,5,6-Hexachlorobiphenyl
2,3′,4,4′,5,5′-Hexachlorobiphenyl
2,3′,4,4′,5′,6-Hexachlorobiphenyl
3,3′,4,4′,5,5′-Hexachlorobiphenyl
2,2′,3,3′,4,4′,5-Heptachlorobiphenyl
2,2′,3,3′,4,4′,6-Heptachlorobiphenyl
2,2′,3,3′,4,5,5′-Heptachlorobiphenyl
2,2′,3,3′,4,5,6-Heptachlorobiphenyl
2,2′,3,3′,4,5,6′-Heptachlorobiphenyl
163
164
165
166
167
168
169
170
171
172
173
174
2,3,3′,4,4′,5′-Hexachlorobiphenyl
157
2,3,3′,4′,5,5′-Hexachlorobiphenyl
2,3,3′,4,4′,5-Hexachlorobiphenyl
156
2,3,3′,4,5′,6-Hexachlorobiphenyl
2,2′,4,4′,6,6′-Hexachlorobiphenyl
155
162
2,2′,4,4′,5,6′-Hexachlorobiphenyl
154
161
2,2′,4,4′,5,5′-Hexachlorobiphenyl
153
2,3,3′,4,5,6-Hexachlorobiphenyl
2,2′,3,5,6,6′-Hexachlorobiphenyl
152
160
2,2′,3,5,5′,6-Hexachlorobiphenyl
151
2,3,3′,4,5,5′-Hexachlorobiphenyl
2,2′,3,4′,6,6′-Hexachlorobiphenyl
150
159
2,2′,3,4′,5′,6-Hexachlorobiphenyl
149
2,3,3′,4,4′,6-Hexachlorobiphenyl
2,2′,3,4′,5,6′-Hexachlorobiphenyl
148
158
2,2′,3,4′,5,6-Hexachlorobiphenyl
147
H
ACS Reagent Chemicals ACS Reagent Chemicals; American Chemical Society: Washington, DC, 2017. 38411-25-5 C12H3Cl7
68194-16-1 C12H3Cl7
52663-74-8 C12H3Cl7
52663-71-5 C12H3Cl7
35065-30-6 C12H3Cl7
32774-16-6 C12H4Cl6
59291-65-5 C12H4Cl6
52663-72-6 C12H4Cl6
41411-63-6 C12H4Cl6
74472-46-1 C12H4Cl6
395.31
395.31
395.31
395.31
395.31
360.86
360.86
360.86
360.86
360.86
360.86
360.86
74472-44-9 C12H4Cl6 74472-45-0 C12H4Cl6
360.86
360.86
360.86
360.86
360.86
360.86
360.86
360.86
360.86
360.86
360.86
360.86
360.86
360.86
360.86
360.86
360.86
Formula Weight
39635-34-2 C12H4Cl6
74474-43-8 C12H4Cl6
41411-62-5 C12H4Cl6
39635-35-3 C12H4Cl6
74472-42-7 C12H4Cl6
69782-90-7 C12H4Cl6
38380-08-4 C12H4Cl6
33979-03-2 C12H4Cl6
60145-22-4 C12H4Cl6
35065-27-1 C12H4Cl6
68194-09-2 C12H4Cl6
52663-63-5 C12H4Cl6
68194-08-1 C12H4Cl6
38380-04-0 C12H4Cl6
74472-41-6 C12H4Cl6
68194-13-8 C12H4Cl6
51908-16-8 C12H4Cl6
2,2′,3,4′,5,5′-Hexachlorobiphenyl
146
Chemical Formula
CAS No.
BZ Name No.
1418
1352
1346
1419
1409
1423
1420
1431
1329
1078
1425
1400
816
1409
722
1404
1414
1426
1413
1577
1434
1449
1397
1393
854
1436
1409
1400
1470
IR (cm−1) IR-1
Table 5-10. Polychlorinated Biphenyl Cogeners Compound Data (continued)
1182
737
1409
1347
1181
1538
1552
1066
1379
724
818
1383
1546
1567
1328
1342
1343
810
1136
817
818
1455
782
1099
1430
1475
857
848
1416
IR (cm−1) IR-2
814
1328
1382
806
794
808
1367
1471
1353
1385
1180
729
1413
1341
1349
809
820
1353
1343
1419
1105
1087
675
1409
819
1181
1588
1482
1079
IR (cm−1) IR-3
1345
1384
841
1177
1348
1357
862
813
751
1569
808
1066
1391
810
1381
1569
1132
1167
1036
1550
1578
1148
1436
1045
1549
1049
1126
1386
1146
IR (cm−1) IR-4
Downloaded by NEW YORK UNIV on May 18, 2017 | http://pubs.acs.org Publication Date (Web): February 28, 2017 | doi: 10.1021/acsreagents.5011
1380
1372
1558
818
666
1529
822
1553
737
812
1371
1479
1367
1595
1366
1595
1037
789
773
859
1083
1048
797
1087
1374
1392
1371
1167
1389
IR (cm−1) IR-5
392
392
392
392
392
358
358
358
358
358
358
358
358
358
358
358
358
358
358
358
358
358
358
358
358
358
358
358
358
394
394
394
394
394
360
360
360
360
360
360
360
360
360
360
360
360
360
360
360
360
360
360
360
360
360
360
360
360
396
396
396
396
396
362
362
362
362
362
362
362
362
362
362
362
362
362
362
362
362
362
362
362
362
362
362
362
362
122–127
202–207
133–138
115–120
135–140
206–211
107–112
123–128
162–167
149–154
90–95
119–124
141–146
103–108
90–95
147–152
108–113
159–164
128–133
109–114
66–71
101–106
124–129
96–101
74–79
76–81
79–84
134–139
86–91
MS MS MS MP (°C) (m/z) (m/z) (m/z) MS-1 MS-2 MS-3
ACS Reagent Chemicals Monograph
pubs.acs.org/doi/book/10.1021/acsreagents
DOI:10.1021/acsreagents.5011 ACS Reagent Chemicals, Part 5
2,2′,3,3′,4,6,6′-Heptachlorobiphenyl
2,2′,3,3′,4′,5,6-Heptachlorobiphenyl
2,2′,3,3′,5,5′,6-Heptachlorobiphenyl
2,2′,3,3′,5,6,6′-Heptachlorobiphenyl
2,2′,3,4,4′,5,5′-Heptachlorobiphenyl
2,2′,3,4,4′,5,6-Heptachlorobiphenyl
2,2′,3,4,4′,5,6′-Heptachlorobiphenyl
2,2′,3,4,4′,5′,6-Heptachlorobiphenyl
2,2′,3,4,4′,6,6′-Heptachlorobiphenyl
2,2′,3,4,5,5′,6-Heptachlorobiphenyl
2,2′,3,4,5,6,6′-Heptachlorobiphenyl
2,2′,3,4′,5,5′,6-Heptachlorobiphenyl
2,2′,3,4′,5,6,6′-Heptachlorobiphenyl
2,3,3′,4,4′,5,5′-Heptachlorobiphenyl
2,3,3′,4,4′,5,6-Heptachlorobiphenyl
2,3,3′,4,4′,5′,6-Heptachlorobiphenyl
2,3,3′,4,5,5′,6-Heptachlorobiphenyl
2,3,3′,4′,5,5′,6-Heptachlorobiphenyl
2,2′,3,3′,4,4′,5,5′-Octachlorobiphenyl
2,2′,3,3′,4,4′,5,6-Octachlorobiphenyl
2,2′,3,3′,4,4′,5′,6-Octachlorobiphenyl
2,2′,3,3′,4,4′,6,6′-Octachlorobiphenyl
2,2′,3,3′,4,5,5′,6-Octachlorobiphenyl
2,2′,3,3′,4,5,6,6′-Octachlorobiphenyl
2,2′,3,3′,4,5′,6,6′-Octachlorobiphenyl
2,2′,3,3′,4,5,5′,6′-Octachlorobiphenyl
2,2′,3,3′,5,5′,6,6′-Octachlorobiphenyl
2,2′,3,4,4′,5,5′,6-Octachlorobiphenyl
176
177
178
179
180
181
182
183
184
© 2017 American Chemical Society
185
186
187
188
189
190
191
192
193
194
195
196
I
ACS Reagent Chemicals ACS Reagent Chemicals; American Chemical Society: Washington, DC, 2017.
197
198
199
200
201
202
203
C12H2Cl8 52663-76-0 C12H2Cl8
2136-99-4
52663-75-9 C12H2Cl8
40186-71-8 C12H2Cl8
52663-73-7 C12H2Cl8
68194-17-2 C12H2Cl8
33091-17-7 C12H2Cl8
42740-50-1 C12H2Cl8
52663-78-2 C12H2Cl8
35694-08-7 C12H2Cl8
429.75
429.75
429.75
429.75
429.75
429.75
429.75
429.75
429.75
429.75
395.31
395.31
74472-51-8 C12H3Cl7 69782-91-8 C12H3Cl7
395.31
395.31
395.31
395.31
395.31
395.31
395.31
395.31
395.31
395.31
395.31
395.31
395.31
395.31
395.31
395.31
395.31
Formula Weight
74472-50-7 C12H3Cl7
41411-64-7 C12H3Cl7
39635-31-9 C12H3Cl7
74487-85-7 C12H3Cl7
52663-68-0 C12H3Cl7
74472-49-4 C12H3Cl7
52712-05-7 C12H3Cl7
74472-48-3 C12H3Cl7
52663-69-1 C12H3Cl7
60145-23-5 C12H3Cl7
74472-47-2 C12H3Cl7
35065-29-3 C12H3Cl7
52663-64-6 C12H3Cl7
52663-67-9 C12H3Cl7
52663-70-4 C12H3Cl7
52663-65-7 C12H3Cl7
40186-70-7 C12H3Cl7
2,2′,3,3′,4,5′,6-Heptachlorobiphenyl
175
Chemical Formula
CAS No.
BZ Name No.
1356
1406
1403
1403
1353
1360
1403
1402
1372
1403
1373
1365
1415
1329
1406
1400
1398
1353
1353
1413
1424
1406
1330
1413
1062
1393
1401
1423
1407
IR (cm−1) IR-1
Table 5-10. Polychlorinated Biphenyl Cogeners Compound Data (continued)
1329
1331
1338
1338
1329
1353
814
1341
1328
1349
1167
1327
1341
731
817
859
1468
1363
1330
813
1133
1349
1390
1469
1399
1358
1378
1343
1343
IR (cm−1) IR-2
1333
1073
1377
1368
1411
1331
1564
1350
1350
1181
724
1350
1405
1368
1339
1587
1389
782
1361
1346
1095
800
803
1353
813
1095
1367
1180
1389
IR (cm−1) IR-3
1383
1169
1169
685
1181
1401
1356
802
806
1342
1401
728
817
1350
771
1369
1167
1328
1408
1569
1350
1548
1352
847
1410
1048
686
898
823
IR (cm−1) IR-4
Downloaded by NEW YORK UNIV on May 18, 2017 | http://pubs.acs.org Publication Date (Web): February 28, 2017 | doi: 10.1021/acsreagents.5011
1393
760
745
1169
1073
749
1336
1335
1368
852
819
1569
1547
1387
840
672
908
1437
1098
1373
1357
1587
1368
1066
1348
1401
1166
813
1124
IR (cm−1) IR-5
426
426
426
426
426
426
426
426
426
426
392
392
392
392
392
392
392
392
392
392
392
392
392
392
392
392
392
392
392
430
430
430
430
430
430
430
430
430
430
394
394
394
394
394
394
394
394
394
394
394
394
394
394
394
394
394
394
394
428
428
428
428
428
428
428
428
428
428
396
396
396
396
396
396
396
396
396
396
396
396
396
396
396
396
396
396
396
109–114
155–160
155–160
139–144
173–178
193–198
135–140
125–130
168–173
153–158
137–142
169–174
111–116
120–125
160–165
132–137
102–107
193–198
146–151
113–118
91–96
106–111
123–128
111–116
127–132
108–113
150–155
100–105
119–124
MS MS MS MP (°C) (m/z) (m/z) (m/z) MS-1 MS-2 MS-3
ACS Reagent Chemicals Monograph
pubs.acs.org/doi/book/10.1021/acsreagents
DOI:10.1021/acsreagents.5011 ACS Reagent Chemicals, Part 5
2,2′,3,3′,4,4′,5,5′,6-Nonachlorobiphenyl
2,2′,3,3′,4,4′,5,6,6′-Nonachlorobiphenyl
2,2′,3,3′,4,5,5′,6,6′-Nonachlorobiphenyl
2,2′,3,3′,4,4′,5,5′,6,6′-Decachlorobiphenyl 2051-24-3
206
207
208
209
Note: MP = melting point.
2,3,3′,4,4′,5,5′,6-Octachlorobiphenyl
205
C12Cl10
52663-77-1 C12HCl9
52663-79-3 C12HCl9
40186-72-9 C12HCl9
74472-53-0 C12H2Cl8
74472-52-9 C12H2Cl8
2,2′,3,4,4′,5,6,6′-Octachlorobiphenyl
204
Chemical Formula
CAS No.
BZ Name No.
498.63
464.19
464.19
464.19
429.75
429.75
Formula Weight
1345
1343
1374
1378
1370
1365
IR (cm−1) IR-1
Table 5-10. Polychlorinated Biphenyl Cogeners Compound Data (continued)
1328
1338
1338
1354
1327
817
IR (cm−1) IR-2
829
1409
1357
1331
1383
1353
IR (cm−1) IR-3
696
1082
818
1341
1327
1331
IR (cm−1) IR-4
Downloaded by NEW YORK UNIV on May 18, 2017 | http://pubs.acs.org Publication Date (Web): February 28, 2017 | doi: 10.1021/acsreagents.5011
760
691
693
805
727
1550
IR (cm−1) IR-5
494
460
460
460
426
426
214
464
464
464
430
430
213
196
462
462
428
428
316–321
178–183
211–216
200–205
195–200
174–179
MS MS MS MP (°C) (m/z) (m/z) (m/z) MS-1 MS-2 MS-3
ACS Reagent Chemicals Monograph
pubs.acs.org/doi/book/10.1021/acsreagents
© 2017 American Chemical Society
J
ACS Reagent Chemicals ACS Reagent Chemicals; American Chemical Society: Washington, DC, 2017.
DOI:10.1021/acsreagents.5011 ACS Reagent Chemicals, Part 5
