3',5'-BIS(TRIFLUOROMETHYL)PROPIOPHENONE

The 1-Propanone,1-[3,5-bis(trifluoromethyl)phenyl]-, with the CAS registry number 85068-34-4 and EINECS registry number 285-296-1, has the systematic name of 1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one. And the molecular formula of the chemical is C₁₁H₈F₆O.

The characteristics of 1-Propanone,1-[3,5-bis(trifluoromethyl)phenyl]- are as followings: (1)ACD/LogP: 4.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.59; (4)ACD/LogD (pH 7.4): 4.59; (5)ACD/BCF (pH 5.5): 1805.79; (6)ACD/BCF (pH 7.4): 1805.79; (7)ACD/KOC (pH 5.5): 7459.68; (8)ACD/KOC (pH 7.4): 7459.68; (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: 1.411; (14)Molar Refractivity: 50.87 cm³; (15)Molar Volume: 204.4 cm³; (16)Polarizability: 20.16×10^-24cm³; (17)Surface Tension: 22.7 dyne/cm; (18)Density: 1.321 g/cm³; (19)Flash Point: 76.1 °C; (20)Enthalpy of Vaporization: 42.14 kJ/mol; (21)Boiling Point: 185.2 °C at 760 mmHg; (22)Vapour Pressure: 0.705 mmHg at 25°C. 

Uses of 1-Propanone,1-[3,5-bis(trifluoromethyl)phenyl]-: It can react with 1,3,5,7-tetraaza-adamantane to produce 1-(3,5-bis-trifluoromethyl-phenyl)-2-methyl-propenone. This reaction will need reagent acetic anhydride. The reaction time is 4 hours with temperature of 80°C, and the yield is about 80%.   

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 protective clothing, 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)c1cc(cc(c1)C(F)(F)F)C(=O)CC
(2)InChI: InChI=1/C11H8F6O/c1-2-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5H,2H2,1H3
(3)InChIKey: VLRWCHKOSBUGMB-UHFFFAOYAL