CAS No.: 32598-13-3 — 3,3',4,4'-Tetrachlorobiphenyl (3,3’,4,4’-四氯联苯)

1. Primary Information

English name:	3,3',4,4'-Tetrachlorobiphenyl
CAS No.:	32598-13-3
Molecular formula:	C₁₂H₆Cl₄
Molecular weight:	292.0 g/mol
SMILES:	C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl
Structural class:
Other identifiers:	3,3',4,4'-tetrachlorobiphenyl 3,4,3',4'-tetrachlorobiphenyl 3,4,3',4'-tetrachlorobiphenyl, 4,4'-(36)Cl-labeled PCB 77 PCB-77

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	25mg	98%	600	RT	in stock	-
Kehua Intelligence	1ml	200μg/ml in isooctane	624	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 -3.6472 2.3203 -0.5844 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.3202 0.5843 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2369 -0.3878 0.1962 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 -0.3878 -0.1961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -0.3212 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -0.3212 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 0.8452 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 0.8452 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4885 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 -1.4885 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8255 0.8443 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 0.8444 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8027 -1.4894 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -1.4894 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -0.3229 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -0.3229 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 1.7608 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 1.7608 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 -2.4117 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 -2.4117 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 -2.4059 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 -2.4059 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1,2-dichloro-4-(3,4-dichlorophenyl)benzene

4.2 InChI

InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H

4.3 InChIKey

UQMGJOKDKOLIDP-UHFFFAOYSA-N

4.4 Canonical SMILES

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