4'-(Trifluoromethoxy)acetophenone

The 1-(4-Trifluoromethoxy-phenyl)-ethanone, with the CAS registry number 85013-98-5 and EINECS registry number 285-066-0, has the systematic name of 1-[4-(trifluoromethoxy)phenyl]ethanone. It is a kind of clear yellow liquid, and belongs to the following product categories: Aromatic Acetophenones & Derivatives (substituted); C9; Carbonyl Compounds; Ketones. And the molecular formula of the chemical is C₉H₇F₃O₂.

The characteristics of 1-(4-Trifluoromethoxy-phenyl)-ethanone are as followings: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.78; (4)ACD/LogD (pH 7.4): 2.78; (5)ACD/BCF (pH 5.5): 75.73; (6)ACD/BCF (pH 7.4): 75.73; (7)ACD/KOC (pH 5.5): 770.55; (8)ACD/KOC (pH 7.4): 770.55; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 43.41 cm³; (15)Molar Volume: 161.3 cm³; (16)Polarizability: 17.21×10^-24cm³; (17)Surface Tension: 28.4 dyne/cm; (18)Density: 1.265 g/cm³; (19)Flash Point: 87.8 °C; (20)Enthalpy of Vaporization: 45.17 kJ/mol; (21)Boiling Point: 215.4 °C at 760 mmHg; (22)Vapour Pressure: 0.148 mmHg at 25°C. 

Preparation of 1-(4-Trifluoromethoxy-phenyl)-ethanone: This chemical can be prepared by acetyl chloride and phenyl-trifluoromethyl ether. The reaction will need reagent HF and BF₃. The reaction time is 3 hours with temperature of 20°C, and the yield is about 91%. 

Uses of 1-(4-Trifluoromethoxy-phenyl)-ethanone: It can react with cyanoacetic acid ethyl ester to produce 2-cyano-3-(4-trifluoromethoxy-phenyl)-but-2-enoic acid ethyl ester. This reaction will need reagent NH₄OAc and AcOH, and the menstruum toluene. The reaction time need heating, and the yield is about 35%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)CC
(2)InChI: InChI=1/C9H7F3O2/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2-5H,1H3
(3)InChIKey: MOEXTBIPPMLEFX-UHFFFAOYAD