CAS No.: 32598-14-4 — 2,3,3',4,4'-Pentachlorobiphenyl (2,3,3',4,4'-五氯联苯)

1. Primary Information

English name:	2,3,3',4,4'-Pentachlorobiphenyl
CAS No.:	32598-14-4
Molecular formula:	C₁₂H₅Cl₅
Molecular weight:	326.4 g/mol
SMILES:	C1=CC(=C(C=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl
Structural class:
Other identifiers:	2,3,3',4,4'-PCB 2,3,3',4,4'-pentachlorobiphenyl PCB 105 PCB-105 PCB105

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	98%	1184	RT	in stock	-
Kehua Intelligence	1ml	100 ug/mL in Isooctane	448	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 0.7762 -2.3871 0.0821 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9139 -2.0374 -0.1360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8578 0.0332 -2.3115 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 0.9086 -0.2012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2674 -0.1038 0.5979 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 0.3222 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 0.2190 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4921 -0.7999 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 1.6009 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 0.1788 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 0.1596 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 -0.6443 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 1.7567 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9454 0.0793 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 0.0602 1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 0.6341 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5534 0.0199 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 2.4895 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 0.2248 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7925 0.1895 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 2.7606 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 0.0149 2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

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

4.2 InChI

InChI=1S/C12H5Cl5/c13-8-3-1-6(5-10(8)15)7-2-4-9(14)12(17)11(7)16/h1-5H

4.3 InChIKey

WIDHRBRBACOVOY-UHFFFAOYSA-N

4.4 Canonical SMILES

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