2-CHLORO-5-(TRIFLUOROMETHYL)BENZONITRILE

The Benzonitrile,2-chloro-5-(trifluoromethyl)- with the CAS number 328-87-0 is also called 4-Chloro-3-cyanobenzotrifluoride. Both the systematic name and IUPAC name are 2-chloro-5-(trifluoromethyl)benzonitrile. Its molecular formula is C₈H₃ClF₃N. The EINECS registry number is 206-338-7. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)C8 to C9; (3)Cyanides/Nitriles; (4)Nitrogen Compounds.

The properties of the Benzonitrile,2-chloro-5-(trifluoromethyl)- are: (1)ACD/LogP: 3.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.19; (4)ACD/LogD (pH 7.4): 3.19; (5)ACD/BCF (pH 5.5): 156.52; (6)ACD/BCF (pH 7.4): 156.52; (7)ACD/KOC (pH 5.5): 1295.61; (8)ACD/KOC (pH 7.4): 1295.61; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å²; (13)Index of Refraction: 1.484; (14)Molar Refractivity: 41.13 cm³; (15)Molar Volume: 143.5 cm³; (16)Polarizability: 16.3×10^-24cm³; (17)Surface Tension: 36.2 dyne/cm; (18)Enthalpy of Vaporization: 47.01 kJ/mol; (19)Vapour Pressure: 0.0561 mmHg at 25°C.

Uses: This chemical can react with (4-fluoro-phenyl)-acetonitrile to prepare 2-[cyano-(4-fluoro-phenyl)-methyl]-5-trifluoromethyl-benzonitrile. This reaction needs reagent potassium tert-butoxide and solvent dimethylformamide at temperature of 20 °C. The reaction time is 1.0 hour. The yield is 79%.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should not breathe dust. Then you should wear suitable protective clothing, gloves and eye/face protection. Finally in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cc(ccc1Cl)C(F)(F)F
(2)InChI: InChI=1/C8H3ClF3N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H
(3)InChIKey: LCISFYAQKHOWBP-UHFFFAOYAG