4-(TRIFLUOROMETHYL)-ALPHA,ALPHA,ALPHA-TRIFLUOROACETOPHENONE

The Ethanone,2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]-, with the CAS registry number 74853-66-0, is also known as 4-Trifluoromethyl-α,α,α-trifluoroacetophenone. This chemical's molecular formula is C₉H₄F₆O and molecular weight is 242.12. What's more, its systematic name is 2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethanone. 

Physical properties of Ethanone,2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]- are: (1)ACD/LogP: 3.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.12; (4)ACD/LogD (pH 7.4): 3.12; (5)ACD/BCF (pH 5.5): 138.12; (6)ACD/BCF (pH 7.4): 138.12; (7)ACD/KOC (pH 5.5): 1184.66; (8)ACD/KOC (pH 7.4): 1184.66; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.403; (14)Molar Refractivity: 41.71 cm³; (15)Molar Volume: 170.8 cm³; (16)Polarizability: 16.53×10^-24 cm³; (17)Surface Tension: 22.7 dyne/cm; (18)Density: 1.417 g/cm³; (19)Flash Point: 73 °C; (20)Enthalpy of Vaporization: 43.33 kJ/mol; (21)Boiling Point: 197.1 °C at 760 mmHg; (22)Vapour Pressure: 0.385 mmHg at 25°C.

Preparation: this chemical can be prepared by trifluoroacetic acid ethyl ester and p-trifluoromethylphenylmagnesium bromide at the temperature of -70-20 °C. This reaction will need solvent diethyl ether. The yield is about 72%.

Uses of Ethanone,2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]-: it can be used to produce 1-trifluoromethyl-4-(1-trifluoromethyl-vinyl)-benzene at the temperature of 110 °C. It will need reagents KF, 18-crown-6 and solvent dimethylformamide with the reaction time of 5 hours. The yield is about 91%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: FC(F)(F)c1ccc(C(=O)C(F)(F)F)cc1
(2)InChI: InChI=1/C9H4F6O/c10-8(11,12)6-3-1-5(2-4-6)7(16)9(13,14)15/h1-4H
(3)InChIKey: ZERSWRKHUIMRSN-UHFFFAOYAN