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35694-04-3

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Basic Information
CAS No.: 35694-04-3
Name: 2,2',3,3',5,5'-HEXACHLOROBIPHENYL
Article Data: 2
Molecular Structure:
Molecular Structure of 35694-04-3 (2,2',3,3',5,5'-HEXACHLOROBIPHENYL)
Formula: C12H4Cl6
Molecular Weight: 360.882
Synonyms: 2,2',3,3',5,5'-Hexachlorobiphenyl;2,3,5,2',3',5'-Hexachlorobiphenyl;PCB NO 133;2,2’,3,3’,5,5’-hexachloro-1’-biphenyl;
Density: 1.593 g/cm3
Melting Point: 129°C
Boiling Point: 402 °C at 760 mmHg
Flash Point: 197.5 °C
PSA: 0.00000
LogP: 7.27400
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Specification

The CAS register number of 1,1'-Biphenyl,2,2',3,3',5,5'-hexachloro- is 35694-04-3. It also can be called as 2,3,5,2',3',5'-Hexachlorobiphenyl and the IUPAC name about this chemical is 1,2,5-trichloro-3-(2,3,5-trichlorophenyl)benzene. The molecular formula about this chemical is C12H4Cl6 and the molecular weight is 360.88.

Physical properties about 1,1'-Biphenyl,2,2',3,3',5,5'-hexachloro- are: (1)ACD/LogP: 6.83; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.83; (4)ACD/LogD (pH 7.4): 6.83; (5)ACD/BCF (pH 5.5): 90589.23; (6)ACD/BCF (pH 7.4): 90589.23; (7)ACD/KOC (pH 5.5): 122985.73; (8)ACD/KOC (pH 7.4): 122985.73; (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: 31.79x10-24cm3; (14)Surface Tension: 47.9 dyne/cm; (15)Density: 1.593 g/cm3; (16)Flash Point: 197.5 °C; (17)Enthalpy of Vaporization: 62.77 kJ/mol; (18)Boiling Point: 402 °C at 760 mmHg; (19)Vapour Pressure: 2.63E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2c(c1cc(Cl)cc(Cl)c1Cl)cc(Cl)cc2Cl
(2)Std. InChI: InChI=1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H
(3)Std. InChIKey: AJKLKINFZLWHQE-UHFFFAOYSA-N