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61798-70-7

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Basic Information
CAS No.: 61798-70-7
Name: 2,2',3,3',4,6-HEXACHLOROBIPHENYL
Molecular Structure:
Molecular Structure of 61798-70-7 (2,2',3,3',4,6-HEXACHLOROBIPHENYL)
Formula: C12H4Cl6
Molecular Weight: 360.882
Synonyms: 2,2',3,3',4,6-Hexachlorobiphenyl;2,3,4,6,2',3'-Hexachlorobiphenyl;PCB 131;
Density: 1.593 g/cm3
Melting Point: 115.76°C (estimate)
Boiling Point: 386.4 °C at 760 mmHg
Flash Point: 185.9 °C
Solubility: 12.12ug/L(20 oC)
PSA: 0.00000
LogP: 7.27400
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Specification

The 1, 1'-Biphenyl, 2, 2', 3, 3', 4, 6-hexachloro-, with the CAS registry number of 61798-70-7, is also known as PCB 131 and 2, 2', 3, 3', 4, 6-Hexachlorobiphenyl. This chemical's molecular formula is C12H4Cl6 and molecular weight is 360.88. What's more, its IUPAC name is 1, 2, 3, 5-Tetrachloro-4-(2, 3-dichlorophenyl)benzene.

Physical properties about 1, 1'-Biphenyl, 2, 2', 3, 3', 4, 6-hexachloro- are: (1)ACD/LogP: 6.70; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.7; (4)ACD/LogD (pH 7.4): 6.7; (5)ACD/BCF (pH 5.5): 72965.45; (6)ACD/BCF (pH 7.4): 72965.45; (7)ACD/KOC (pH 5.5): 105341.55; (8)ACD/KOC (pH 7.4): 105341.55; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 80.21 cm3; (15)Molar Volume: 226.4 cm3; (16)Polarizability: 31.79×10-24 cm3; (17)Surface Tension: 47.9 dyne/cm; (18)Density: 1.593 g/cm3; (19)Flash Point: 185.9 °C; (20)Enthalpy of Vaporization: 61.04 kJ/mol; (21)Boiling Point: 386.4 °C at 760 mmHg; (22)Vapour Pressure: 7.93E-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)c2cccc(Cl)c2Cl
(2) InChI: InChI=1/C12H4Cl6/c13-6-3-1-2-5(10(6)16)9-7(14)4-8(15)11(17)12(9)18/h1-4H
(3) InChIKey: WDLTVNWWEZJMPF-UHFFFAOYAQ