2-Bromo-6-(trifluoromethoxy)benzoic acid

The CAS register number of 2-Bromo-6-(trifluoromethoxy)benzoic acid is 403646-46-8. It also can be called as Benzoic acid,2-bromo-6-(trifluoromethoxy)- and the systematic name about this chemical is 2-bromo-6-(trifluoromethoxy)benzoic acid. The molecular formula about this chemical is C₈H₄BrF₃O₃ and molecular weight is 285.01.

Physical properties about 2-Bromo-6-(trifluoromethoxy)benzoic acid are: (1)ACD/LogP: 3.26; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 46.53Ų; (10)Index of Refraction: 1.518; (11)Molar Refractivity: 48.009 cm³; (12)Molar Volume: 158.541 cm³; (13)Polarizability: 19.032x10^-24cm³; (14)Surface Tension: 40.594 dyne/cm; (15)Enthalpy of Vaporization: 53.701 kJ/mol; (16)Boiling Point: 270.178 °C at 760 mmHg; (17)Vapour Pressure: 0.003 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-bromo-3-(trifluoromethoxy)benzene and carbon dioxide. This reaction will need reagent butyllithium, diisopropylamine and solvent hexane, tetrahydrofuran. The reaction time is 2 hour(s) with reaction temperature of -100 ℃. The reaction step is 2. The yield is about 90%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(OC(F)(F)F)cccc1Br
(2)InChI: InChI=1/C8H4BrF3O3/c9-4-2-1-3-5(6(4)7(13)14)15-8(10,11)12/h1-3H,(H,13,14)
(3)InChIKey: ZCMUHYSGAOIGEG-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C8H4BrF3O3/c9-4-2-1-3-5(6(4)7(13)14)15-8(10,11)12/h1-3H,(H,13,14)
(5)Std. InChIKey: ZCMUHYSGAOIGEG-UHFFFAOYSA-N