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CAS No.: | 261951-85-3 | ||
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Name: | 2-BROMO-6-FLUOROBENZOTRIFLUORIDE | ||
Molecular Structure: | |||
Formula: | C7H3BrF4 | ||
Molecular Weight: | 242.998 | ||
Synonyms: | 1-Bromo-3-fluoro-2-(trifluoromethyl)benzene;3-Fluoro-2-(trifluoromethyl)bromobenzene; | ||
Density: | 1.695g/cm3 | ||
Boiling Point: | 173.9°Cat760mmHg | ||
Flash Point: | 76.3°C | ||
Hazard Symbols: | |||
Risk Codes: | 36/37/38 | ||
Safety: |
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PSA: | 0.00000 | ||
LogP: | 3.60700 |
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The 2-Bromo-6-fluorobenzotrifluoride, with the cas registry number of 261951-85-3, has the systematic name of 1-bromo-3-fluoro-2-(trifluoromethyl)benzene. The molecular formula of the chemical is C7H3BrF4.
The characteristics of this chemical are as followings: (1)ACD/LogP: 3.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.51; (4)ACD/LogD (pH 7.4): 3.51; (5)ACD/BCF (pH 5.5): 275.77; (6)ACD/BCF (pH 7.4): 275.77; (7)ACD/KOC (pH 5.5): 1943.37; (8)ACD/KOC (pH 7.4): 1943.37; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.455; (14)Molar Refractivity: 38.91 cm3; (15)Molar Volume: 143.3 cm3; (16)Polarizability: 15.42×10-24cm3; (17)Surface Tension: 25.4 dyne/cm; (18)Density: 1.695 g/cm3; (19)Flash Point: 76.3 °C; (20)Enthalpy of Vaporization: 39.34 kJ/mol; (21)Boiling Point: 173.9 °C at 760 mmHg; (22)Vapour Pressure: 1.66 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1c(F)cccc1Br
(2)InChI: InChI=1/C7H3BrF4/c8-4-2-1-3-5(9)6(4)7(10,11)12/h1-3H
(3)InChIKey: LOXSSZUHCPBDMD-UHFFFAOYAZ