1-(2,2,2-Trifluoroethyl)-3-(trifluoromethyl)benzene

Base Information

• Chemical Name: 1-(2,2,2-Trifluoroethyl)-3-(trifluoromethyl)benzene
• CAS No.: 50562-22-6
• Molecular Formula: C9H6F6
• Molecular Weight: 228.1344
• Hs Code.: 2903999090
• NSC Number: 142231
• DSSTox Substance ID: DTXSID10301292
• Wikidata: Q82045029
• Mol file: 50562-22-6.mol

Synonyms:1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)benzene;50562-22-6;MFCD11226548;NSC 142231;1-(2,2,2-Trifluoroethyl)-3-(trifluoromethyl)-benzene;NSC142231;SCHEMBL5272253;DTXSID10301292;BBL101868;STL555665;AKOS005255798;NSC-142231;CS-0331942;1-(2,2,2-Trifluoro-ethyl)-3-trifluoromethyl-benzene;1-(trifluoromethyl)-3-(2,2,2-trifluoroethyl)benzene;Benzene, 1-trifluoromethyl-3-(2,2,2-trifluoroethyl);5156-13-8

Chemical Property of 1-(2,2,2-Trifluoroethyl)-3-(trifluoromethyl)benzene

Chemical Property:

• Vapor Pressure: 8.93mmHg at 25°C
• Boiling Point: 136.9°Cat760mmHg
• Flash Point: 34.1°C
• PSA: 0.00000
• Density: 1.325g/cm³
• LogP: 3.81020
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 228.03736916
• Heavy Atom Count: 15
• Complexity: 204

Purity/Quality:

98%min ^*data from raw suppliers

1-(2,2,2-Trifluoroethyl)-3-(trifluoromethyl)benzene ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(2,2,2-Trifluoroethyl)-3-(trifluoromethyl)benzene

There total 5 articles about 1-(2,2,2-Trifluoroethyl)-3-(trifluoromethyl)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: 34.0%

3-trifluoromethyl-β,β,β-trichloro-ethylbenzene (30359-53-6) → 1,1,1-Trifluor-2-(m-trifluormethylphenyl)ethan (50562-22-6) + 3-trifluoroethylbenzoic acid (114980-36-8) + 1-(1,2-Dichloro-2,2-difluoro-ethyl)-3-trifluoromethyl-benzene (114980-35-7)

Guidance literature:

With antimonypentachloride; antimony(III) fluoride; In dichloromethane; for 0.5h;

DOI:10.1021/jo00250a049

Reference yield:

Toluene-4-sulfonic acid 2,2,2-trifluoro-1-(3-trifluoromethyl-phenyl)-ethyl ester (50562-21-5) → 1,1,1-Trifluor-2-(m-trifluormethylphenyl)ethan (50562-22-6)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol;

DOI:10.1021/jo00921a004

Reference yield:

2,2,2-trifluoro-3'-(trifluoromethyl)acetophenone (721-37-9) → 1,1,1-Trifluor-2-(m-trifluormethylphenyl)ethan (50562-22-6)

Guidance literature:

Multi-step reaction with 3 steps

1: NaBH₄ / dioxane; H₂O

3: H₂ / Pd-C / ethanol

With sodium tetrahydroborate; hydrogen; palladium on activated charcoal; In 1,4-dioxane; ethanol; water;

DOI:10.1021/jo00921a004

upstream raw materials:

3-trifluoromethyl-β,β,β-trichloro-ethylbenzene

1-chloro-1-(3-trifluoromethylphenyl)-2,2,2-trifluoroethane

Toluene-4-sulfonic acid 2,2,2-trifluoro-1-(3-trifluoromethyl-phenyl)-ethyl ester

α-trifluoromethyl-m-trifluoromethylbenzyl alcohol

Downstream raw materials:

1-chloro-1-(3-trifluoromethylphenyl)-2,2,2-trifluoroethane

1-(1-Bromo-2,2,2-trifluoroethyl)-3-(trifluoromethyl)benzene