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CAS No.: | 68194-16-1 |
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Name: | 2,2',3,3',4,5,6-HEPTACHLOROBIPHENYL |
Molecular Structure: | |
Formula: | C12H3Cl7 |
Molecular Weight: | 395.327 |
Synonyms: | 2,2,3,3,4,5,6-HEPTACHLOROBIPHENYL;BZNO 173;PCB NO 173;PCB173 |
EINECS: | 249-129-6 |
Density: | 1.658 g/cm3 |
Melting Point: | 131.31°C (estimate) |
Boiling Point: | 412 °C at 760 mmHg |
Flash Point: | 201.7 °C |
Solubility: | 4.16ug/L(20 oC) |
PSA: | 0.00000 |
LogP: | 7.92740 |
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The 2,2',3,3',4,5,6-Heptachloro-1,1'-biphenyl is an organic compound with the formula C12H3Cl7. The IUPAC name of this chemical is 1,2,3,4,5-Pentachloro-6-(2,3-dichlorophenyl)benzene. With the CAS registry number 68194-16-1, it is also named as 2,2',3,3',4,5,6-Heptachlorobiphenyl. Besides, its molecular weight is 395.32.
The physical properties of 2,2',3,3',4,5,6-Heptachloro-1,1'-biphenyl are: (1)ACD/LogP: 6.96; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.96; (4)ACD/LogD (pH 7.4): 6.96; (5)ACD/BCF (pH 5.5): 114095.27; (6)ACD/BCF (pH 7.4): 114095.27; (7)ACD/KOC (pH 5.5): 145067.64; (8)ACD/KOC (pH 7.4): 145067.64; (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: 33.74×10-24 cm3; (14)Surface Tension: 49.3 dyne/cm; (15)Density: 1.658 g/cm3; (16)Flash Point: 201.7 °C; (17)Enthalpy of Vaporization: 63.87 kJ/mol; (18)Boiling Point: 412 °C at 760 mmHg; (19)Vapour Pressure: 1.28E-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)c2cccc(Cl)c2Cl
(2)Std. InChI: InChI=1S/C12H3Cl7/c13-5-3-1-2-4(7(5)14)6-8(15)10(17)12(19)11(18)9(6)16/h1-3H
(3)Std. InChIKey: PAYFWJAKKLILIT-UHFFFAOYSA-N