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13630-19-8

Basic Information
CAS No.: 13630-19-8
Name: 2-Methylbenzotrifluoride
Article Data: 36
Molecular Structure:
Molecular Structure of 13630-19-8 (2-Methylbenzotrifluoride)
Formula: C8H7F3
Molecular Weight: 160.139
Synonyms: o-Xylene, a,a,a-trifluoro- (8CI);2-Methyl-1-(trifluoromethyl)benzene;o-(Trifluoromethyl)toluene;
EINECS: -0
Density: 1.15 g/cm3
Melting Point: 125-126 °C
Boiling Point: 131.2 °C at 760 mmHg
Flash Point: 26.3 °C
Hazard Symbols: IrritantXi, FlammableF
Risk Codes: 34-36/37/38-10
Safety: 26-36/37/39-16
Transport Information: UN 3261
PSA: 0.00000
LogP: 3.01380
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Specification

The 2-Methylbenzotrifluoride, with the CAS registry number 13630-19-8, is also known as 2-(Trifluoromethyl)toluene. It belongs to the product categories of Trifluoromethylbenzene serise; Aromatic Halides (substituted); Aromatics; Intermediates. 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-2-(trifluoromethyl)benzene. It is used for preparation of benzotrifluoride compound and it could be kept in a airtight, cool and ventilated place.

Physical properties about 2-Methylbenzotrifluoride 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: 26.3 °C; (19)Enthalpy of Vaporization: 35.36 kJ/mol; (20)Boiling Point: 131.2 °C at 760 mmHg; (21)Vapour Pressure: 11.5 mmHg at 25 °C.

Preparation of 2-Methylbenzotrifluoride: this chemical can be prepared by 1-Iodo-2-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 52 %.

2-Methylbenzotrifluoride can be prepared by 1-Iodo-2-methyl-benzene with Chloro-difluoro-acetic acid methyl ester.

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 and may cause burns. 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)c1ccccc1C
(2) InChI: InChI=1S/C8H7F3/c1-6-4-2-3-5-7(6)8(9,10)11/h2-5H,1H3
(3) InChIKey: DVFVNJHIVAPTMS-UHFFFAOYSA-N