CAS No.: 38379-99-6 — 2,2',3,5',6-Pentachlorobiphenyl (2,2,3,5,6-Pentabromobiphenyl)

1. Primary Information

English name:	2,2',3,5',6-Pentachlorobiphenyl
CAS No.:	38379-99-6
Molecular formula:	C₁₂H₅Cl₅
Molecular weight:	326.4 g/mol
SMILES:	C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl
Structural class:
Other identifiers:	2,2',3,5',6-pentachlorobiphenyl PCB 95 PCB-95

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10ml	10ug/ml	504	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 0.8843 -2.4393 -0.3831 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 2.8900 0.5527 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 0.5756 -2.7643 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 -1.9996 0.0661 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 -0.7884 2.2332 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 0.2294 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 0.0624 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 -0.8627 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 1.4926 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 0.1994 -1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 -0.2431 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 -0.6930 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 1.6621 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 -0.4115 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7382 0.0310 -1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 0.5694 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5266 -0.2743 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -0.3511 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 2.6388 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 0.1340 -2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 0.7204 0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5981 -0.4027 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 5 14 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 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

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

4.2 InChI

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

4.3 InChIKey

GXNNLIMMEXHBKV-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2Cl)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)