1-Methyl-3-(2,2,2-trifluoroethyl)benzene

Base Information

• Chemical Name: 1-Methyl-3-(2,2,2-trifluoroethyl)benzene
• CAS No.: 50562-00-0
• Molecular Formula: C9H9 F3
• Molecular Weight: 174.163
• NSC Number: 142230
• DSSTox Substance ID: DTXSID50301291
• Nikkaji Number: J1.302.113I
• Wikidata: Q82045025
• Mol file: 50562-00-0.mol

Synonyms:1-methyl-3-(2,2,2-trifluoroethyl)benzene;50562-00-0;3-(2,2,2-Trifluoroethyl)toluene;Benzene,1-methyl-3-(2,2,2-trifluoroethyl)-;NSC142230;SCHEMBL13773365;DTXSID50301291;MFCD14525513;AKOS005257906;NSC 142230;NSC-142230;1-(2,2,2-Trifluoroethyl)-3-methylbenzene;1-Methyl-3-(2,2,2-trifluoro-ethyl)-benzene

Chemical Property of 1-Methyl-3-(2,2,2-trifluoroethyl)benzene

Chemical Property:

• Vapor Pressure: 5.05mmHg at 25°C
• Boiling Point: 149.7°Cat760mmHg
• Flash Point: 37.1°C
• Density: 1.124g/cm³
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 174.06563477
• Heavy Atom Count: 12
• Complexity: 139

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Methyl-3-(2,2,2-trifluoroethyl)benzene

There total 8 articles about 1-Methyl-3-(2,2,2-trifluoroethyl)benzene 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: 80.0%

1-(2,2-difluorovinyl)-3-methylbenzene (84774-73-2) → 1-methyl-3-(2,2,2-trifluoroethyl)benzene (50562-00-0)

Guidance literature:

With potassium fluoride; 18-crown-6 ether; In N,N-dimethyl-formamide; at 150 ℃; for 6h;

Reference yield: 73.0%

3-methylbenzyl fluorosulfonyldifluoroacetate → 1-methyl-3-(2,2,2-trifluoroethyl)benzene (50562-00-0) + 1-(fluoromethyl)-3-methylbenzene (456-44-0)

Guidance literature:

With copper(l) iodide; In N,N-dimethyl-formamide; at 60 ℃; for 6h;

DOI:10.1039/P19940000725

Reference yield: 64.0%

Grushin’s reagent (1680206-12-5) + m-xylene (108-38-3,104809-90-7) → 1-methyl-3-(2,2,2-trifluoroethyl)benzene (50562-00-0)

Guidance literature:

With ammonium peroxydisulfate; dimethyl zinc(II); In water; acetonitrile; at 45 ℃; for 3h; Schlenk technique; Inert atmosphere;

DOI:10.1002/chem.201802766

upstream raw materials:

1-(2,2-difluorovinyl)-3-methylbenzene

3-methylbenzyl alcohol

1-(3-methylphenyl)-2,2,2-trifluoroethanol

Grushin’s reagent

Downstream raw materials:

1-(2,2-difluorovinyl)-3-methylbenzene