CAS No.: 35065-28-2 — 2,2',3,4,4',5'-Hexachlorobiphenyl (2,2',3,4,4',5'-六氯联苯)

1. Primary Information

English name:	2,2',3,4,4',5'-Hexachlorobiphenyl
CAS No.:	35065-28-2
Molecular formula:	C₁₂H₄Cl₆
Molecular weight:	360.9 g/mol
SMILES:	C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl
Structural class:
Other identifiers:	2,2',3',4,4',5-hexachlorobiphenyl 2,3,4,2',4',5'-hexachlorobiphenyl PCB 138

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	98%	1360	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	416	2-8℃	in stock	-
Kehua Intelligence	1.2ml	2μg/ml in isooctane	152	2-8℃	in stock	-
Kehua Intelligence	1ml	1000μg/ml in n-hexane	936	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 22 23 0 0 0 0 0 0 0999 V2000 0.8066 0.4995 2.3463 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 -2.7914 0.3416 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 0.6489 1.9576 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 2.4953 -0.5014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1626 0.1560 -0.9492 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2499 -0.2888 0.1770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 -0.0357 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 -0.1152 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 0.2403 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 -1.3156 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4926 1.0512 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 -0.2468 -1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 0.3051 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8828 1.0174 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 -1.3494 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 -0.1819 -1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 0.0939 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5308 -0.1829 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9886 1.9891 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6217 -0.4636 -2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 -2.2861 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 -0.3495 -2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1,2,3-trichloro-4-(2,4,5-trichlorophenyl)benzene

4.2 InChI

InChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H

4.3 InChIKey

RPUMZMSNLZHIGZ-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)