CAS No.: 11096-82-5 — 2,2',3,3',4,4'-Hexachlorobiphenyl (亚老哥儿 1260)

1. Primary Information

English name:	2,2',3,3',4,4'-Hexachlorobiphenyl
CAS No.:	11096-82-5
Molecular formula:	C₁₂H₄Cl₆
Molecular weight:	360.9 g/mol
SMILES:	C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)Cl
Structural class:
Other identifiers:	2,2',3,3',4,4'-hexachlorobiphenyl 2,3,4,2',3',4'-hexachlorobiphenyl PCB 128

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1ml	200μg/ml in methanol	416	RT	in stock	-
Kehua Intelligence	1ml	50μg/ml in n-hexane	312	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 -0.8341 1.8407 -1.5488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -1.8411 -1.5484 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9712 1.4342 -1.4601 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 -1.4345 -1.4598 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1910 -0.7178 0.5548 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 0.7179 0.5546 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 -0.0734 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 0.0735 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5484 0.6803 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 -0.6803 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -1.0078 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 1.0080 1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9309 0.4994 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -0.4994 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6609 -1.1886 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 1.1890 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4871 -0.4351 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 0.4352 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -1.6056 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6515 1.6059 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0766 -1.9218 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 1.9222 1.9690 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 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 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 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 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-(2,3,4-trichlorophenyl)benzene

4.2 InChI

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

4.3 InChIKey

BTAGRXWGMYTPBY-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)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)