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74472-47-2

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Basic Information
CAS No.: 74472-47-2
Name: 2,2',3,4,4',5,6-HEPTACHLOROBIPHENYL
Molecular Structure:
Molecular Structure of 74472-47-2 (2,2',3,4,4',5,6-HEPTACHLOROBIPHENYL)
Formula: C12H3Cl7
Molecular Weight: 395.327
Synonyms: 2,2',3,4,4',5,6-Heptachlorobiphenyl;CB 181;PCB 181;biphenyl, 2,2',3,4,4',5,6-heptachloro-;2,2',3,4,4',5,6-Heptachlorobiphenyl;
Density: 1.658 g/cm3
Melting Point: 131.31°C (estimate)
Boiling Point: 407.3 °C at 760 mmHg
Flash Point: 198.3 °C
PSA: 0.00000
LogP: 7.92740
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Specification

The 1,1'-Biphenyl,2,2',3,4,4',5,6-heptachloro-, with the CAS registry number 74472-47-2, is also known as 2,2',3,4,4',5,6-Heptachlorobiphenyl. This chemical's molecular formula is C12H3Cl7 and molecular weight is 395.32. What's more, its systematic name is 2,2',3,4,4',5,6-heptachlorobiphenyl.

Physical properties of 1,1'-Biphenyl,2,2',3,4,4',5,6-heptachloro- are: (1)ACD/LogP: 7.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.1; (4)ACD/LogD (pH 7.4): 7.1; (5)ACD/BCF (pH 5.5): 146245; (6)ACD/BCF (pH 7.4): 146245; (7)ACD/KOC (pH 5.5): 173277.58; (8)ACD/KOC (pH 7.4): 173277.58; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 0 Å2; (11)Index of Refraction: 1.632; (12)Molar Refractivity: 85.11 cm3; (13)Molar Volume: 238.3 cm3; (14)Polarizability: 33.74×10-24 cm3; (15)Surface Tension: 49.3 dyne/cm; (16)Density: 1.658 g/cm3; (17)Flash Point: 198.3 °C; (18)Enthalpy of Vaporization: 63.35 kJ/mol; (19)Boiling Point: 407.3 °C at 760 mmHg; (20)Vapour Pressure: 1.79E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2ccc(Cl)cc2Cl
(2)InChI: InChI=1/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H
(3)InChIKey: DJEUXBQAKBLKPO-UHFFFAOYAE