2-(TRIFLUOROMETHYL)PHENYLACETONITRILE

The Benzeneacetonitrile,2-(trifluoromethyl)-, with the CAS registry number 3038-47-9, is also known as 2-(Trifluoromethyl)benzyl cyanide. It belongs to Aromatic Nitriles; C₈ to C₉; Cyanides/Nitriles; Nitrogen Compounds. Its EINECS number is 221-239-9. This chemical's molecular formula is C₉H₆F₃N and molecular weight is 185.15. What's more, its IUPAC name is called 2-[2-(trifluoromethyl)phenyl]acetonitrile.

Physical properties of Benzeneacetonitrile,2-(trifluoromethyl)- are: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.02; (4)ACD/LogD (pH 7.4): 2.02; (5)ACD/BCF (pH 5.5): 20.22; (6)ACD/BCF (pH 7.4): 20.22; (7)ACD/KOC (pH 5.5): 299.41; (8)ACD/KOC (pH 7.4): 299.41; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Ų; (13)Index of Refraction: 1.457; (14)Molar Refractivity: 40.69 cm³; (15)Molar Volume: 149.1 cm³; (16)Surface Tension: 30.1 dyne/cm; (17)Density: 1.241 g/cm³; (18)Flash Point: 89.4 °C; (19)Enthalpy of Vaporization: 44.93 kJ/mol; (20)Boiling Point: 213 °C at 760 mmHg; (21)Vapour Pressure: 0.168 mmHg at 25°C.

Uses of Benzeneacetonitrile,2-(trifluoromethyl)-: it can be used to produce 6-(2-trifluoromethyl-phenyl)-pyrido[2,3-d]pyrimidin-7-ylamine. It will need reagent sodium ethylate and solvent ethanol with the reaction time 1 hour. It need heat. The yield is about 58%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. It is also 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. You should take off immediately all contaminated clothing. After contact with skin, you should wash immediately with plenty of ... (to be specified by the manufacturer). You should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: C1=CC=C(C(=C1)CC#N)C(F)(F)F
(2)InChI: InChI=1S/C9H6F3N/c10-9(11,12)8-4-2-1-3-7(8)5-6-13/h1-4H,5H2
(3)InChIKey: QXDCZSJGEUSERL-UHFFFAOYSA-N