3-(Trifluoromethyl)benzophenone

The 3-(Trifluoromethyl)benzophenone, with the CAS registry number 728-81-4 and EINECS registry number 211-973-8, has the systematic name and IUPAC name of phenyl[3-(trifluoromethyl)phenyl]methanone. It is a kind of white powder, and the molecular formula of the chemical is C₁₄H₉F₃O.

The characteristics of 3-(Trifluoromethyl)benzophenone are as followings: (1)ACD/LogP: 4.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.24; (4)ACD/LogD (pH 7.4): 4.24; (5)ACD/BCF (pH 5.5): 975.31; (6)ACD/BCF (pH 7.4): 975.31; (7)ACD/KOC (pH 5.5): 4799.86; (8)ACD/KOC (pH 7.4): 4799.86; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 61.02 cm³; (15)Molar Volume: 201 cm³; (16)Polarizability: 24.19×10^-24cm³; (17)Surface Tension: 33.6 dyne/cm; (18)Density: 1.244 g/cm³; (19)Flash Point: 153.8 °C; (20)Enthalpy of Vaporization: 54.29 kJ/mol; (21)Boiling Point: 302.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000973 mmHg at 25°C. 

Preparation of 3-(Trifluoromethyl)benzophenone: This chemical can be prepared by benzoic acid methyl ester and trifluoromethyl-benzene. The reaction will need reagenttrifluoromethanesulfonic acid. The reaction time is 2 hours with temperature of 85°C, and the yield is about 84%. 

Uses of 3-(Trifluoromethyl)benzophenone: It can react with tetraallyl stannane to produce 1-phenyl-1-(3-trifluoromethyl-phenyl)-but-3-en-1-ol. This reaction will need reagent Cu(OTf)₂, and the menstruum CH₂Cl₂. The reaction time is 12 hours with temperature of 20°C, and the yield is about 91%.   

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c2cccc(C(=O)c1ccccc1)c2
(2)InChI: InChI=1/C14H9F3O/c15-14(16,17)12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9H
(3)InChIKey: IOXDAYKKVHAKSX-UHFFFAOYAE