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| CAS No.: | 857061-44-0 |
|---|---|
| Name: | 2-BROMO-6-CHLOROBENZOTRIFLUORIDE |
| Molecular Structure: | |
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| Formula: | C7H3BrClF3 |
| Molecular Weight: | 259.453 |
| Synonyms: | 2-Bromo-6-chlorobenzotrifluoride; |
| Density: | 1.717 g/cm3 |
| Boiling Point: | 210.8 °C at 760 mmHg |
| Flash Point: | 81.3 °C |
| PSA: | 0.00000 |
| LogP: | 4.12130 |
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Specification
The 2-Bromo-6-chlorobenzotrifluoride with the cas number 857061-44-0 is also called Benzene,1-bromo-3-chloro-2-(trifluoromethyl)-. The systematic name is 1-bromo-3-chloro-2-(trifluoromethyl)benzene. Its molecular formula is C7H3BrClF3.
The properties of the chemical are: (1)ACD/LogP: 4.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.13; (4)ACD/LogD (pH 7.4): 4.13; (5)ACD/BCF (pH 5.5): 816.34; (6)ACD/BCF (pH 7.4): 816.34; (7)ACD/KOC (pH 5.5): 4225.88; (8)ACD/KOC (pH 7.4): 4225.88; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.491; (13)Molar Refractivity: 43.81 cm3; (14)Molar Volume: 151 cm3; (15)Polarizability: 17.37×10-24cm3; (16)Surface Tension: 29 dyne/cm; (17)Enthalpy of Vaporization: 42.89 kJ/mol; (18)Vapour Pressure: 0.273 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1c(Cl)cccc1Br
(2)InChI: InChI=1/C7H3BrClF3/c8-4-2-1-3-5(9)6(4)7(10,11)12/h1-3H
(3)InChIKey: XPIQQGXRDHXMGQ-UHFFFAOYAI