Benzene,1-bromo-3-fluoro-2-(trifluoromethyl)- (261951-85-3)

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