CAS No.: 52712-04-6 — 2,2',3,4,5,5'-Hexachlorobiphenyl (2,2,3,4,5,5-Hexachlorobiphenyl)

1. Primary Information

English name:	2,2',3,4,5,5'-Hexachlorobiphenyl
CAS No.:	52712-04-6
Molecular formula:	C₁₂H₄Cl₆
Molecular weight:	360.9 g/mol
SMILES:	C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1ml	100ug/mL in n-hexane	548	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100ug/mL in Isooctane	480	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 0.1190 -2.6048 -0.0354 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 0.0724 2.8441 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 -2.5224 -0.2906 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 2.9365 -0.1807 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 0.2579 -0.3614 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2963 0.1905 -2.4303 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 0.1041 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 0.1180 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 -1.0819 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8938 1.3325 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 0.1055 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 0.1444 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 -1.0397 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 1.3749 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 0.1889 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3625 0.1582 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2438 0.1194 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 0.1457 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3259 2.2596 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 0.1539 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7565 0.1098 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0844 0.1561 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 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

1,2,3,4-tetrachloro-5-(2,5-dichlorophenyl)benzene

4.2 InChI

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

4.3 InChIKey

UCLKLGIYGBLTSM-UHFFFAOYSA-N

4.4 Canonical SMILES

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