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41411-61-4

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Basic Information
CAS No.: 41411-61-4
Name: 2,2',3,4,5,6-Hexachlorobiphenyl
Article Data: 2
Molecular Structure:
Molecular Structure of 41411-61-4 (2,2',3,4,5,6-Hexachlorobiphenyl)
Formula: C12H4Cl6
Molecular Weight: 360.882
Synonyms: PCB NO 142;2,2,3,4,5,6-HEXACHLOROBIPHENYL;BZNO 142;223456HEXACHLOROBIPHENYL(2,2,3,4,5,6-HEXACHLOROISOMER);PCB-142
Density: 1.593 g/cm3
Melting Point: 136°C
Boiling Point: 383.8 °C at 760 mmHg
Flash Point: 184 °C
PSA: 0.00000
LogP: 7.27400
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Specification

The 1,1'-Biphenyl,2,2',3,4,5,6-hexachloro- is an organic compound with the formula C12H4Cl6. The IUPAC name of this chemical is 1,2,3,4,5-pentachloro-6-(2-chlorophenyl)benzene. With the CAS registry number 41411-61-4, it is also named as 2,2',3,4,5,6-Hexachloro-1,1'-biphenyl.

Physical properties about 1,1'-Biphenyl,2,2',3,4,5,6-hexachloro- are: (1)ACD/LogP: 6.52; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.52; (4)ACD/LogD (pH 7.4): 6.52; (5)ACD/BCF (pH 5.5): 52762.55; (6)ACD/BCF (pH 7.4): 52762.55; (7)ACD/KOC (pH 5.5): 83526.16; (8)ACD/KOC (pH 7.4): 83526.16; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.626; (11)Molar Refractivity: 80.21 cm3; (12)Molar Volume: 226.4 cm3; (13)Polarizability: 31.79×10-24cm3; (14)Surface Tension: 47.9 dyne/cm; (15)Density: 1.593 g/cm3; (16)Flash Point: 184 °C; (17)Enthalpy of Vaporization: 60.76 kJ/mol; (18)Boiling Point: 383.8 °C at 760 mmHg; (19)Vapour Pressure: 9.49E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2ccccc2Cl
(2)InChI: InChI=1/C12H4Cl6/c13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H
(3)InChIKey: RUEIBQJFGMERJD-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C12H4Cl6/c13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H
(5)Std. InChIKey: RUEIBQJFGMERJD-UHFFFAOYSA-N