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CAS No.: | 41464-48-6 |
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Name: | 3,3',4,5'-TETRACHLOROBIPHENYL |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C12H6Cl4 |
Molecular Weight: | 291.992 |
Synonyms: | PCB 79; |
Density: | 1.441 g/cm3 |
Melting Point: | 106.53°C (estimate) |
Boiling Point: | 381.8 °C at 760 mmHg |
Flash Point: | 189.2 °C |
PSA: | 0.00000 |
LogP: | 5.96720 |
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The CAS registry number of 1,1'-Biphenyl,3,3',4,5'-tetrachloro- is 41464-48-6. Its systematic name is 3,3',4,5'-tetrachlorobiphenyl. In addition, the molecular formula is C12H6Cl4 and the molecular weight is 291.99. What's more, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about 1,1'-Biphenyl,3,3',4,5'-tetrachloro- are: (1)ACD/LogP: 6.13; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.13; (4)ACD/LogD (pH 7.4): 6.13; (5)ACD/BCF (pH 5.5): 26874.88; (6)ACD/BCF (pH 7.4): 26874.88; (7)ACD/KOC (pH 5.5): 51536.09; (8)ACD/KOC (pH 7.4): 51536.09; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.612; (11)Molar Refractivity: 70.42 cm3; (12)Molar Volume: 202.5 cm3; (13)Polarizability: 27.91 ×10-24cm3; (14)Surface Tension: 44.8 dyne/cm; (15)Density: 1.441 g/cm3; (16)Flash Point: 189.2 °C; (17)Enthalpy of Vaporization: 60.55 kJ/mol; (18)Boiling Point: 381.8 °C at 760 mmHg; (19)Vapour Pressure: 1.08E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2ccc(c1cc(Cl)cc(Cl)c1)cc2Cl
(2)Std. InChI: InChI=1S/C12H6Cl4/c13-9-3-8(4-10(14)6-9)7-1-2-11(15)12(16)5-7/h1-6H
(3)Std. InChIKey: QLCTXEMDCZGPCG-UHFFFAOYSA-N