4-METHYL-3-(TRIFLUOROMETHYL)BENZONITRILE

The Benzonitrile,4-methyl-3-(trifluoromethyl)-, with the CAS registry number 261952-06-1, is also known as 4-Methyl-3-(trifluoromethyl)benzonitrile. This chemical's molecular formula is C₉H₆F₃N and molecular weight is 185.15. What's more, both its IUPAC name and systematic name are the same which is called 4-Methyl-3-(trifluoromethyl)benzonitrile.

Physical properties about Benzonitrile,4-methyl-3-(trifluoromethyl) are: (1)ACD/LogP: 2.92; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.919; (4)ACD/LogD (pH 7.4): 2.919; (5)ACD/BCF (pH 5.5): 97.309; (6)ACD/BCF (pH 7.4): 97.309; (7)ACD/KOC (pH 5.5): 921.999; (8)ACD/KOC (pH 7.4): 921.999; (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: 1.464; (14)Molar Refractivity: 40.933 cm³; (15)Molar Volume: 148.41 cm³; (16)Polarizability: 16.227×10^-24cm³; (17)Surface Tension: 32.111 dyne/cm; (18)Density: 1.248 g/cm³; (19)Flash Point: 86.829 °C; (20)Enthalpy of Vaporization: 45.638 kJ/mol; (21)Boiling Point: 219.959 °C at 760 mmHg; (22)Vapour Pressure: 0.116 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and it is harmful if it is swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting 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: Cc1ccc(cc1C(F)(F)F)C#N
(2) InChI: InChI=1/C9H6F3N/c1-6-2-3-7(5-13)4-8(6)9(10,11)12/h2-4H,1H3
(3) InChIKey: YWAGJCPTOFPGIS-UHFFFAOYAK