4-Methylbenzotrifluoride

Base Information

• Chemical Name: 4-Methylbenzotrifluoride
• CAS No.: 6140-17-6
• Molecular Formula: C8H7F3
• Molecular Weight: 160.139
• Hs Code.: 29039990
• European Community (EC) Number: 228-124-2
• UNII: JH7JBW374B
• DSSTox Substance ID: DTXSID10210335
• Nikkaji Number: J104.486I
• Wikidata: Q72488029
• Mol file: 6140-17-6.mol

Synonyms:4-Methylbenzotrifluoride;6140-17-6;1-methyl-4-(trifluoromethyl)benzene;p-methylbenzotrifluoride;4-(trifluoromethyl)toluene;Benzene, 1-methyl-4-(trifluoromethyl)-;alpha,alpha,alpha-Trifluoro-p-xylene;MFCD00075476;4-Trifluoromethyltoluene;4-methyl-1-(trifluoromethyl)benzene;EINECS 228-124-2;JH7JBW374B;C8H7F3;p-Xylene, .alpha.,.alpha.,.alpha.-trifluoro-;p-trifluoromethyltoluene;UNII-JH7JBW374B;SCHEMBL91414;4-Methylbenzotrifluoride, 98%;DTXSID10210335;C8-H7-F3;1-methyl-4-(trifluoromethyl)-benzene;AKOS005145703;AC-4151;AM62046;CS-W017941;TS-02121;A8516;FT-0619065;M2945;EN300-207863;W-105158

Chemical Property of 4-Methylbenzotrifluoride

Chemical Property:

• Appearance/Colour: Clear colorless liquid
• Vapor Pressure: 12.6mmHg at 25°C
• Melting Point: 129 - 130oC
• Refractive Index: n20/D 1.426(lit.)
• Boiling Point: 129 °C at 760 mmHg
• Flash Point: 27.2 °C
• PSA: 0.00000
• Density: 1.15 g/cm³
• LogP: 3.01380
• Storage Temp.: Room temperature.
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 160.04998471
• Heavy Atom Count: 11
• Complexity: 120

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Methyl-4-(trifluoromethyl)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,F
• Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(F)(F)F

Technology Process of 4-Methylbenzotrifluoride

There total 114 articles about 4-Methylbenzotrifluoride 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: 100.0%

4-Trifluoromethylphenylacetic acid (32857-62-8) → 4-methylbenzotrifluoride (6140-17-6)

Guidance literature:

With dipotassium hydrogenphosphate; (4s,6s)-2,4,5,6-tetra(9H-carbazol-9-yl)isophthalonitrile; In d₇-N,N-dimethylformamide; for 6h; Reagent/catalyst; Solvent; Irradiation; Molecular sieve;

DOI:10.1055/s-0040-1720447

Reference yield: 98.0%

2,5-dichloro-4-trifluoromethyl toluene → 4-methylbenzotrifluoride (6140-17-6)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; sodium acetate; In methanol; at 90 ℃; under 7500.75 Torr; Autoclave; Industrial scale;

Reference yield: 97.0%

4-(trifluoromethyl)benzylic alcohol (349-95-1) → 4-methylbenzotrifluoride (6140-17-6)

Guidance literature:

With hydrazine hydrate; C₂₃H₄₀MnNO₂P₂; potassium tert-butylate; In tert-butyl alcohol; at 115 ℃; for 48h; Green chemistry;

DOI:10.1021/acscatal.7b01729

upstream raw materials:

4-(trifluoromethyl)benzylic alcohol

p-trifluoromethylphenyl bromide

methyl iodide

α-picoline

Downstream raw materials:

2-methyl-5-(trifluoromethyl)benzenesulfonyl chloride

1-benzyl-4-(4-(trifluoromethyl)phenyl)-piperidin-4-ol

1-methyl-4-(phenylmethyl)benzene

4-trifluoromethylbenzoic acid

Refernces

• 1、 Audisio, Davide,Goudet, Amelie,Sallustrau, Antoine,Talbot, Alex,Taran, Frederic. "Investigation on the stoichiometry of carbon dioxide in isotope-exchange reactions with phenylacetic acids". supporting information. . Retrieved 2021/08/10.
• 2、 -. "METHOD FOR MANUFACTURING DIFLUOROMETHYLENE COMPOUND". Paragraph 0219-0223. . Retrieved 2020/03/28.