2,4-Bis(trifluoromethyl)benzonitrile

 

 

 

The Benzonitrile,2,4-bis(trifluoromethyl)- is an organic compound with the formula C₉H₃F₆N. The IUPAC name of this chemical is 2,4-bis(Trifluoromethyl)benzonitrile. With the CAS registry number 177952-38-4, it is also named as 4-Cyano-α,α,α,α',α',α'-hexafluoro-m-xylene. In addition, the molecular weight is 239.12. It belongs to the product category of Aromatic Nitriles. 

Physical properties about Benzonitrile,2,4-bis(trifluoromethyl)- are: (1)ACD/LogP: 3.88; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.88; (4)ACD/LogD (pH 7.4): 3.88; (5)ACD/BCF (pH 5.5): 521.89; (6)ACD/BCF (pH 7.4): 521.89; (7)ACD/KOC (pH 5.5): 3067.93; (8)ACD/KOC (pH 7.4): 3067.93; (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: 1.416; (14)Molar Refractivity: 41.3 cm³; (15)Molar Volume: 164.2 cm³; (16)Polarizability: 16.37×10^-24 cm³; (17)Surface Tension: 27.7 dyne/cm; (18)Density: 1.45 g/cm³; (19)Flash Point: 72.2 °C; (20)Enthalpy of Vaporization: 43.2 kJ/mol; (21)Boiling Point: 195.8 °C at 760 mmHg; (22)Vapour Pressure: 0.411 mmHg at 25 °C.

Uses of Benzonitrile,2,4-bis(trifluoromethyl)-: it can be used to produce other chemicals. For example, it is used to produce 2,4-bis-trifluoromethyl-benzylamine. The reaction occurs with reagent H₂, catalysator 65 percent Ni/(SiO₂-Al₂O₃) and solvents liquid ammonia and methanol at 120 ℃ for 6 hours. The intensity of pressure is 7600. The yield is 96 %. The reaction equation is as followed:

When you are dealing with this chemical, you should be very careful. This chemical is toxic and may cause damage to health at low levels. It's Harmful by inhalation, in contact with skin and if swallowed. Besides, this chemical is irritating to eyes, respiratory system and skin. In addition, in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You also should wear suitable protective clothing, gloves and eye/face protection. This chemical should be stored in an airtight, cool, ventilated and dry place.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1cc(ccc1C#N)C(F)(F)F
(2) InChI: InChI=1/C9H3F6N/c10-8(11,12)6-2-1-5(4-16)7(3-6)9(13,14)15/h1-3H
(3) InChIKey: RQKXUWGXSNMDDS-UHFFFAOYAH