Acetonitrile,2-[4-(trifluoromethyl)phenoxy]- (874804-02-1)

The 2-[4-(Trifluoromethyl)phenoxy]acetonitrile, with the cas registry number 874804-02-1, has the systematic name of [4-(trifluoromethyl)phenoxy]acetonitrile. And the molecular formula of the chemical is C₉H₆F₃NO.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.09; (4)ACD/LogD (pH 7.4): 3.09; (5)ACD/BCF (pH 5.5): 130.52; (6)ACD/BCF (pH 7.4): 130.52; (7)ACD/KOC (pH 5.5): 1137.67; (8)ACD/KOC (pH 7.4): 1137.67; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.02 Å²; (13)Index of Refraction: 1.453; (14)Molar Refractivity: 42.45 cm³; (15)Molar Volume: 156.8 cm³; (16)Polarizability: 16.83×10^-24cm³; (17)Surface Tension: 30.7 dyne/cm; (18)Density: 1.282 g/cm³; (19)Flash Point: 108.4 °C; (20)Enthalpy of Vaporization: 49.31 kJ/mol; (21)Boiling Point: 255.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0161 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1ccc(OCC#N)cc1
(2)InChI: InChI=1/C9H6F3NO/c10-9(11,12)7-1-3-8(4-2-7)14-6-5-13/h1-4H,6H2
(3)InChIKey: BCHCMLGDPHKUDZ-UHFFFAOYAR