2,2,2-Trifluoroethyl benzoate

Base Information

• Chemical Name: 2,2,2-Trifluoroethyl benzoate
• CAS No.: 1579-72-2
• Molecular Formula: C9H7F3O2
• Molecular Weight: 204.149
• DSSTox Substance ID: DTXSID20488285
• Nikkaji Number: J385.035H
• Wikidata: Q82330855
• Mol file: 1579-72-2.mol

Synonyms:2,2,2-trifluoroethyl benzoate;1579-72-2;benzoic acid 2,2,2-trifluoro-ethyl ester;2,2,2-Trifluoroethylbenzoate;SCHEMBL1434120;DTXSID20488285;MFCD00457366;SY319087

Chemical Property of 2,2,2-Trifluoroethyl benzoate

Chemical Property:

• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 204.03981395
• Heavy Atom Count: 14
• Complexity: 195

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 2,2,2-Trifluoroethyl benzoate

There total 27 articles about 2,2,2-Trifluoroethyl benzoate 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%

2,2,2-trifluoroethanol (75-89-8) → 2,2,2-trifluoroethyl benzoate (1579-72-2)

Guidance literature:

With boron trifluoride; toluene; at 0 ℃;

DOI:10.1021/jo0604181

Reference yield: 99.0%

(2,2,2-trifluoroethyl)phenyliodonium triflate (408510-42-9) + benzoic acid (65-85-0,8013-63-6) → 2,2,2-trifluoroethyl benzoate (1579-72-2)

Guidance literature:

With 2,4,6-trimethyl-pyridine; In dichloromethane; for 0.5h; Ambient temperature;

DOI:10.1016/S0022-1139(00)80536-9

Reference yield: 98.0%

2,2,2-trifluoroethanol (75-89-8) + benzoyl chloride (98-88-4) → 2,2,2-trifluoroethyl benzoate (1579-72-2)

Guidance literature:

With triethylamine; In dichloromethane; at 60 ℃; for 15h;

DOI:10.1039/c5cc02895g

upstream raw materials:

2,2,2-trifluoroethanol

benzoyl chloride

bis(2,2,2-trifluoroethoxy)triphenylphosphorane

benzoic acid

Downstream raw materials:

methyl 2-O-benzoyl-4,6-O-benzylidene-β-D-glucopyranoside

methyl 3-O-benzoyl-4,6-O-benzylidene-β-D-glucopyranoside

benzoic acid

N-benzyl-3,3,3-trifluoropropionamide