Ethyl 3-(trifluoromethyl)benzoate

Base Information

• Chemical Name: Ethyl 3-(trifluoromethyl)benzoate
• CAS No.: 76783-59-0
• Molecular Formula: C10H9F3O2
• Molecular Weight: 218.175
• Hs Code.: 2916399090
• European Community (EC) Number: 642-770-6
• DSSTox Substance ID: DTXSID40227592
• Nikkaji Number: J2.578.189I
• Wikidata: Q72511696
• Mol file: 76783-59-0.mol

Synonyms:Ethyl 3-(trifluoromethyl)benzoate;76783-59-0;3-(trifluoromethyl)benzoic acid ethyl ester;Ethyl m-trifluoromethylbenzoate;Benzoic acid, 3-(trifluoromethyl)-, ethyl ester;ethyl 3-trifluoromethyl-benzoate;Ethyl-3-trifluoromethyl benzoate;ethyl-3-(trifluoromethyl)benzoate;MFCD00013560;ethyl 3-trifluoromethylbenzoate;SCHEMBL1994068;DTXSID40227592;AKOS005257791;ETHYL A,A,A-TRIFLUORO-M-TOLUATE;DS-14312;SY043334;3-Trifluoromethylbenzoic acid, ethyl ester;CS-0042074;FT-0613929;A917406;J-520821;Z53834682

Chemical Property of Ethyl 3-(trifluoromethyl)benzoate

Chemical Property:

• Appearance/Colour: clear, colorless liquid
• Vapor Pressure: 0.0732mmHg at 25°C
• Refractive Index: 1.446
• Boiling Point: 228.5 °C at 760 mmHg
• Flash Point: 75.3 °C
• PSA: 26.30000
• Density: 1.23 g/cm³
• LogP: 2.88210
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 218.05546401
• Heavy Atom Count: 15
• Complexity: 225

Purity/Quality:

97% ^*data from raw suppliers

Ethyl3-(Trifluoromethyl)benzoate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 3-(trifluoromethyl)benzoate

There total 19 articles about Ethyl 3-(trifluoromethyl)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: 95.0%

ethanol (64-17-5) + 3-Trifluoromethylbenzaldehyde (454-89-7) → ethyl 3-(trifluoromethyl)benzoate (76783-59-0)

Guidance literature:

With 3-(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methyl-1-(2,4,6-trimethylphenyl)-1H-imidazol-3-ium iodine salt; caesium carbonate; In toluene; at 60 ℃; for 3h;

Reference yield: 94.0%

3-bromo-1-trifluoromethylbenzene (401-78-5) + potassium monoethyl oxalate (1906-57-6) → ethyl 3-(trifluoromethyl)benzoate (76783-59-0)

Guidance literature:

With palladium(II) trifluoroacetate; 1,3-bis-(diphenylphosphino)propane; In 1-methyl-pyrrolidin-2-one; at 150 ℃; for 16h; Inert atmosphere;

Reference yield: 87.0%

ethanol (64-17-5) + carbon monoxide (201230-82-2) + 3-(trifluoromethyl)phenyl 4-methylbenzenesulfonate (131086-40-3) → ethyl 3-(trifluoromethyl)benzoate (76783-59-0)

Guidance literature:

With 4 A molecular sieve; potassium carbonate; palladium diacetate; In toluene; at 80 ℃; for 15h; under 760.051 Torr;

DOI:10.1021/ja711449e

upstream raw materials:

ethanol

carbon monoxide

m-trifluoromethylphenyl iodide

3-(trifluoromethyl)phenyl 4-methylbenzenesulfonate

Downstream raw materials:

ethyl 5-(3-(trifluoromethyl)phenyl)-1,3,4-oxadiazole-2-carboxylate

1-(3-(trifluoromethyl)phenyl)cyclopropan-1-ol

3-(trifluoromethyl)benzene-1-carbohydrazide

2-oxo-2-(3-(trifluoromethyl)phenyl)acetic acid