CAS No.: 31508-00-6 — 2,3',4,4',5-Pentachlorobiphenyl (2,3',4,4',5-五氯联苯)

1. Primary Information

English name:	2,3',4,4',5-Pentachlorobiphenyl
CAS No.:	31508-00-6
Molecular formula:	C₁₂H₅Cl₅
Molecular weight:	326.4 g/mol
SMILES:	C1=CC(=C(C=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl
Structural class:
Other identifiers:	2,3',4,4',5-pentachlorobiphenyl PCB 118 PCB-118

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	98%	800	2-8℃	in stock	-
Kehua Intelligence	10ml	10ug/ml	528	2-8℃	in stock	-
Kehua Intelligence	1ml	35 μg/mL in Isooctane	392	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 0.4710 2.8035 -0.0804 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 -2.5456 0.0788 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8281 -0.4029 -2.2894 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 0.3036 -0.2359 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2368 -0.3062 0.6220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 0.0816 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7474 -0.0137 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3433 1.3101 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -1.0980 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 -0.1469 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3551 0.0277 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 -1.0498 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 1.3583 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 -0.2387 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 -0.0640 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 0.1785 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 -0.1973 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.0582 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 -0.1789 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 0.1316 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2377 2.3167 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1996 -0.0298 2.5592 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 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 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

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

4.2 InChI

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

4.3 InChIKey

IUTPYMGCWINGEY-UHFFFAOYSA-N

4.4 Canonical SMILES

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