401-79-6

Basic information

• Product Name: 3-METHYLBENZOTRIFLUORIDE
• Synonyms: 1-METHYL-3-TRIFLUOROMETHYL-BENZENE;ALPHA,ALPHA,ALPHA-TRIFLUORO-M-XYLENE;3-(TRIFLUOROMETHYL)TOLUENE;3-METHYLBENZOTRIFLUORIDE;m-Xylene, alpha,alpha,alpha-trifluoro-;3-(Trifluoromethyl)toluene~alpha,alpha,alpha-Trifluoro-m-xylene;3-Methylbenzotrifuoride;3-Methylbenzotrifluoride/3-TrifluoromethylToluene/M-Methylbenzotrifluoride
• CAS NO: 401-79-6
• Molecular Formula: C₈H₇F₃
• Molecular Weight: 160.14
• EINECS: -0
• Product Categories: Trifluoromethylbenzene serise
• Mol File: 401-79-6.mol
• Article Data: 40

Chemical Properties

• Boiling Point: 130 °C(lit.)
• Flash Point: 80 °F
• Appearance: /
• Density: 1.148 g/mL at 25 °C(lit.)
• Vapor Pressure: 12.4mmHg at 25°C
• Refractive Index: n20/D 1.427(lit.)
• Storage Temp.: Room temperature.
• BRN: 1938201
• CAS DataBase Reference: 3-METHYLBENZOTRIFLUORIDE(CAS DataBase Reference)
• NIST Chemistry Reference: 3-METHYLBENZOTRIFLUORIDE(401-79-6)
• EPA Substance Registry System: 3-METHYLBENZOTRIFLUORIDE(401-79-6)

Safety Data

• Hazard Codes: Xi,F
• Statements: 36/37/38-10
• Safety Statements: 26-36-36/37/39-16
• RIDADR: UN 1993 3/PG 3
• WGK Germany: 3
• HazardClass: 3
• PackingGroup: III
• Hazardous Substances Data: 401-79-6(Hazardous Substances Data)

Usage

General Description

3-Methylbenzotrifluoride is a chemical compound with the molecular formula C8H7F3. It is a colorless liquid with a strong aromatic odor, commonly used as a solvent and intermediate in the synthesis of pharmaceuticals and agrochemicals. It has a high boiling point and low volatility, making it suitable for high-temperature applications. 3-Methylbenzotrifluoride is also utilized in the manufacturing of polymers and as a reactant in the production of specialty chemicals. It is considered to be relatively stable under normal conditions and has low reactivity towards other chemicals, making it a versatile and useful compound in various industries.

InChI:InChI=1/C8H7F3/c1-6-3-2-4-7(5-6)8(9,10)11/h2-5H,1H3

Upstream product

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Downstream Products

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• 952665-25-7 1-methyl-2,4-dinitro-5-(trifluoromethyl)benzene 
• 130828-94-3 [1-{[1-Phenyl-meth-(E)-ylidene]-amino}-2-(3-trifluoromethyl-phenyl)-ethyl]-phosphonic acid diethyl ester 
• 130848-71-4 [1-Amino-2-(3-trifluoromethyl-phenyl)-ethyl]-phosphonic acid diethyl ester 
• 130848-96-3 1-amino-2-(3-trifluoromethylphenyl)ethylphosphonic acid 
• 88301-98-8 2-methyl-6-(trifluoromethyl)aniline 

Relevant articles and documents

Benzylic Bromination by Bromotrichloromethane. Dependence of the Identity of the Chain-Carrying Radical(s) on the Method of Initiation

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Cleavage of C(sp3)-F Bonds in Trifluoromethylarenes Using a Bis(NHC)nickel(0) Complex

The first example of the oxidative addition of a C(sp3)-F bond in trifluoromethylarenes to a nickel(0) complex is described. A nickel(0) complex that bears two N-heterocyclic carbene (NHC) ligands of low steric demand is able to cleave C(sp3)-F bonds of trifluoromethylarenes to afford the corresponding trans-difluorobenzyl nickel(II) fluoride complexes. Isolation and characterization studies suggested that the cleavage of the C(sp3)-F bond proceeds via an η2-arene nickel(0) complex. Taking advantage of the reactivity of these nickel(II) fluoride complexes, we developed a catalytic hydrodefluorination of trifluoromethylarenes using hydrosilanes. A computational study indicated that the electron-rich nickel(0) center supported by two relatively small NHC ligands cleaves the C(sp3)-F bond via a syn-SN2′ mechanism.

Cathodic C-H Trifluoromethylation of Arenes and Heteroarenes Enabled by an in Situ-Generated Triflyltriethylammonium Complex

While several trifluoromethylation reactions involving the electrochemical generation of CF3 radicals via anodic oxidation have been reported, the alternative cathodic, reductive radical generation has remained elusive. Herein, the first cathodic trifluoromethylation of arenes and heteroarenes is reported. The method is based on the electrochemical reduction of an unstable triflyltriethylammonium complex generated in situ from inexpensive triflyl chloride and triethylamine, which produces CF3 radicals that are trapped by the arenes on the cathode surface.