CAS No.: 38411-22-2 — 2,2',3,3',6,6'-Hexachlorobiphenyl (2,2,3,3,6,6-Hexachlorobiphenyl)

1. Primary Information

English name:	2,2',3,3',6,6'-Hexachlorobiphenyl
CAS No.:	38411-22-2
Molecular formula:	C₁₂H₄Cl₆
Molecular weight:	360.9 g/mol
SMILES:	C1=CC(=C(C(=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl
Structural class:
Other identifiers:	2,2',3,3',6,6'-hexachlorobiphenyl 2,3,6,2',3',6'-hexachlorobiphenyl PCB 136 PCB-136 PCB136

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10ml	10ug/ml	528	RT	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 -0.9336 -1.7205 -1.7755 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9336 -1.7204 1.7756 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 2.1399 2.0180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 2.1397 -2.0181 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0604 -1.6687 -1.1109 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -1.6687 1.1109 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 0.2017 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 0.2017 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5702 -0.6493 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 -0.6492 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 1.0592 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2265 1.0591 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 -0.6427 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 -0.6427 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5942 1.0657 1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 1.0656 -1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 0.2149 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 0.2148 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 1.7274 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0103 1.7273 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5128 0.2336 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5129 0.2335 -0.9153 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 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1,2,4-trichloro-3-(2,3,6-trichlorophenyl)benzene

4.2 InChI

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

4.3 InChIKey

FZFUUSROAHKTTF-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC(=C(C(=C1Cl)C2=C(C=CC(=C2Cl)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)