CAS No.: 38380-01-7 — 2,2',4,4',5-Pentachlorobiphenyl (2,2,4,4,5-Pentachlorobiphenyl)

1. Primary Information

English name:	2,2',4,4',5-Pentachlorobiphenyl
CAS No.:	38380-01-7
Molecular formula:	C₁₂H₅Cl₅
Molecular weight:	326.4 g/mol
SMILES:	C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl
Structural class:
Other identifiers:	2,2',4,4',5-pentachlorobiphenyl PCB99

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10ml	10ug/ml	504	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 0.2663 -2.7921 -0.1261 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 0.0535 2.5909 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 2.5276 -0.1128 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 -0.3492 -0.0907 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4248 0.4050 -0.3287 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5142 -0.0664 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 0.0488 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -1.3066 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 1.1067 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 0.1106 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5779 0.0976 -1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 1.0396 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 -1.3736 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 0.2212 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 0.2080 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 -0.2007 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7104 0.2698 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 2.0756 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0159 0.0505 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0437 -2.3414 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 0.2693 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 0.2446 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 3 12 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 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 21 1 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-(2,4-dichlorophenyl)benzene

4.2 InChI

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

4.3 InChIKey

LMQJBFRGXHMNOX-UHFFFAOYSA-N

4.4 Canonical SMILES

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