4-Methyl-3-(trifluoromethyl)benzonitrile

Base Information

• Chemical Name: 4-Methyl-3-(trifluoromethyl)benzonitrile
• CAS No.: 261952-06-1
• Molecular Formula: C₉H₆F₃N
• Molecular Weight: 185.149
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID80379605
• Wikidata: Q72512111
• Mol file: 261952-06-1.mol

Synonyms:4-Methyl-3-(trifluoromethyl)benzonitrile;261952-06-1;Benzonitrile, 4-methyl-3-(trifluoromethyl)-;MFCD01631597;3-Trifluoromethyl-4-methylbenzonitrile;3-Trifluoromethyl-4-methyl benzonitrile;SCHEMBL409405;2-methyl-5-cyanobenzotrifluoride;DTXSID80379605;CK1044;4-Methyl-3-trifluoromethylbenzonitrile;AKOS015842264;AM62310;CS-W016960;PS-8503;4-methyl-3-trifluoromethyl-benzonitrile;AC-26757;SY035576;FT-0691944;A20996;J-515735

Chemical Property of 4-Methyl-3-(trifluoromethyl)benzonitrile

Chemical Property:

• Vapor Pressure: 0.116mmHg at 25°C
• Melting Point: 60-62°C
• Refractive Index: 1.464
• Boiling Point: 219.959 °C at 760 mmHg
• Flash Point: 86.829 °C
• PSA: 23.79000
• Density: 1.248 g/cm³
• LogP: 2.88548
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 185.04523368
• Heavy Atom Count: 13
• Complexity: 225

Purity/Quality:

97% ^*data from raw suppliers

4-Methyl-3-(trifluoromethyl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C#N)C(F)(F)F

Technology Process of 4-Methyl-3-(trifluoromethyl)benzonitrile

There total 3 articles about 4-Methyl-3-(trifluoromethyl)benzonitrile which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

3-(trifluoromethyl)-4-methylaniline (65934-74-9) → 4-methyl-3-(trifluoromethyl)benzonitrile (261952-06-1)

Guidance literature:

With sodium nitrite; In hydrogenchloride; water;

Reference yield:

para-methylbenzonitrile (104-85-8) + trifluoroacetic acid (76-05-1) → 4-methyl-3-(trifluoromethyl)benzonitrile (261952-06-1) + 4-methyl-2-(trifluoromethyl)benzonitrile (261952-05-0)

Guidance literature:

With dipotassium peroxodisulfate; sodium carbonate; silver carbonate; In dichloromethane; at 120 ℃; for 10h; Schlenk technique; Sealed tube;

DOI:10.1021/ol503189j

Reference yield:

trifluoromethane sulfonyl chloride (421-83-0) + para-methylbenzonitrile (104-85-8) → 4-methyl-3-(trifluoromethyl)benzonitrile (261952-06-1) + 4-methyl-2-(trifluoromethyl)benzonitrile (261952-05-0)

Guidance literature:

With N,N,N,N-tetraethylammonium tetrafluoroborate; triethylamine; In acetonitrile; Overall yield = 23 percentSpectr.; Electrochemical reaction;

DOI:10.1021/acs.orglett.9b02948

upstream raw materials:

3-(trifluoromethyl)-4-methylaniline

para-methylbenzonitrile

trifluoroacetic acid

trifluoromethane sulfonyl chloride

Downstream raw materials:

tert-butyl 2-((4-cyano-3-(trifluoromethyl)benzyl)(methyl)amino)acetate

4-formyl-3-(trifluoromethyl)benzonitrile

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