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52663-65-7

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Basic Information
CAS No.: 52663-65-7
Name: 2,2',3,3',4,6,6'-Heptachlorobiphenyl
Article Data: 2
Molecular Structure:
Molecular Structure of 52663-65-7 (2,2',3,3',4,6,6'-Heptachlorobiphenyl)
Formula: C12H3Cl7
Molecular Weight: 395.327
Synonyms: 2,2',3,3',4,6,6'-Heptachlorobiphenyl;2,3,4,6,2',3',6'-Heptachlorobiphenyl;2,3,6,2',3',4',6'-Heptachlorobiphenyl;PCB NO 176;
Density: 1.658 g/cm3
Melting Point: 131.31°C (estimate)
Boiling Point: 395.1 °C at 760 mmHg
Flash Point: 189.2 °C
Solubility: 5.85ug/L(20 oC)
PSA: 0.00000
LogP: 7.92740
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Specification

The CAS register number of 1,1'-Biphenyl,2,2',3,3',4,6,6'-heptachloro- is 52663-65-7. It also can be called as 2,2',3,3',4,6,6'-Heptachlorobiphenyl and the IUPAC name about this chemical is 1,2,3,5-tetrachloro-4-(2,3,6-trichlorophenyl)benzene. The molecular formula about this chemical is C12H3Cl7 and the molecular weight is 395.32.

Physical properties about 1,1'-Biphenyl,2,2',3,3',4,6,6'-heptachloro- are: (1)ACD/LogP: 7.12; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.12; (4)ACD/LogD (pH 7.4): 7.12; (5)ACD/BCF (pH 5.5): 151666.31; (6)ACD/BCF (pH 7.4): 151666.31; (7)ACD/KOC (pH 5.5): 177851.38; (8)ACD/KOC (pH 7.4): 177851.38; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.632; (11)Molar Refractivity: 85.11 cm3; (12)Molar Volume: 238.3 cm3; (13)Polarizability: 33.74x10-24cm3; (14)Surface Tension: 49.3 dyne/cm; (15)Density: 1.658 g/cm3; (16)Flash Point: 189.2 °C; (17)Enthalpy of Vaporization: 62 kJ/mol; (18)Boiling Point: 395.1 °C at 760 mmHg; (19)Vapour Pressure: 4.3E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1c(c(Cl)c(Cl)c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl
(2)Std. InChI: InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-6(15)3-7(16)11(18)12(9)19/h1-3H
(3)Std. InChIKey: HGMYRFJAJNYBRX-UHFFFAOYSA-N