3-METHYLBENZOTRIFLUORIDE

The 1-Methyl-3-(trifluoromethyl)benzene, with the CAS registry number 401-79-6, is also known as 3-Methylbenzotrifluoride. It belongs to the product category of Trifluoromethylbenzene Serise. This chemical's molecular formula is C₈H₇F₃ and molecular weight is 160.14. What's more, both its IUPAC name and systematic name are the same which is called 1-Methyl-3-(trifluoromethyl)benzene. It is used as fine chemicals, pharmaceutical intermediates.

Physical properties about 1-Methyl-3-(trifluoromethyl)benzene are: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.25; (4)ACD/LogD (pH 7.4): 3.25; (5)ACD/BCF (pH 5.5): 173.8; (6)ACD/BCF (pH 7.4): 173.8; (7)ACD/KOC (pH 5.5): 1396.5; (8)ACD/KOC (pH 7.4): 1396.5; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.431; (14)Molar Refractivity: 36.05 cm³; (15)Molar Volume: 139.2 cm³; (16)Surface Tension: 22.1 dyne/cm; (17)Density: 1.15 g/cm³; (18)Flash Point: 25.3 °C; (19)Enthalpy of Vaporization: 35.19 kJ/mol; (20)Boiling Point: 129.4 °C at 760 mmHg; (21)Vapour Pressure: 12.4 mmHg at 25 °C.

Preparation of 1-Methyl-3-(trifluoromethyl)benzene: this chemical can be prepared by 1-Iodo-3-methyl-benzene with Chloro-difluoro-acetic acid methyl ester. This reaction needs reagents DMPU, cuprous iodide, potassium fluoride and other condition of heating. The yield is 76 %.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. It may catch fire in contact with air, only need brief contact with an ignition source and have a very low flash point or evolve highly flammable gases in contact with water. What's more, it's flammable. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And you must keep away from sources of ignition. 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: FC(F)(F)c1cccc(c1)C
(2) InChI: InChI=1S/C8H7F3/c1-6-3-2-4-7(5-6)8(9,10)11/h2-5H,1H3
(3) InChIKey: VJYXZJGDFJJDGF-UHFFFAOYSA-N