Ethyl 3-(3-(trifluoromethyl)phenyl)propanoate

Base Information

• Chemical Name: Ethyl 3-(3-(trifluoromethyl)phenyl)propanoate
• CAS No.: 70311-33-0
• Molecular Formula: C12H13F3O2
• Molecular Weight: 246.229
• DSSTox Substance ID: DTXSID30474396
• Wikidata: Q82304394
• Mol file: 70311-33-0.mol

Synonyms:70311-33-0;ethyl 3-(3-(trifluoromethyl)phenyl)propanoate;Ethyl 3-[3-(trifluoromethyl)phenyl]propanoate;Ethyl 3-(3-trifluoromethylphenyl)propanoate;ethyl3-(3-(trifluoromethyl)phenyl)propanoate;SCHEMBL901880;3-(3-Trifluoromethyl-phenyl)-propionic acid ethyl ester;DTXSID30474396;CS-M0618;AKOS015151329;CS-13674;ethyl 3-(3-trifluoromethylphenyl)propionate;ethyl 3-(3-trifluoromethylphenyl)-propionate;ethyl 3-[3-(trifluoromethyl)phenyl]propionate;3-[3-(Trifluoromethyl)phenyl]propionic acid ethyl ester

Chemical Property of Ethyl 3-(3-(trifluoromethyl)phenyl)propanoate

Chemical Property:

• Vapor Pressure: 0.02mmHg at 25°C
• Boiling Point: 252.125°C at 760 mmHg
• Flash Point: 74.191°C
• PSA: 26.30000
• Density: 1.179g/cm³
• LogP: 3.20110
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 246.08676414
• Heavy Atom Count: 17
• Complexity: 251

Purity/Quality:

99.90% ^*data from raw suppliers

ethyl3-(3-(trifluoromethyl)phenyl)propanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCC1=CC(=CC=C1)C(F)(F)F

Technology Process of Ethyl 3-(3-(trifluoromethyl)phenyl)propanoate

There total 11 articles about Ethyl 3-(3-(trifluoromethyl)phenyl)propanoate 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: 84.0%

acrylaldehyde diethyl acetal (3054-95-3) + m-trifluoromethylphenyl iodide (401-81-0) → ethyl 3-(3-trifluoromethylphenyl)-propionate (70311-33-0)

Guidance literature:

With tributyl-amine; tetrabutyl-ammonium chloride; palladium diacetate; In N,N-dimethyl-formamide; at 90 ℃; for 1h;

DOI:10.1055/s-2003-39900

Reference yield: 83.0%

3-bromo-1-trifluoromethylbenzene (401-78-5) + ethyl acrylate (140-88-5,9003-32-1) → ethyl 3-(3-trifluoromethylphenyl)-propionate (70311-33-0)

Guidance literature:

With manganese; water; trifluoroacetic acid; cobalt 2,2'-bipyridine dibromide; lithium bromide; In pyridine; N,N-dimethyl-formamide; at 80 ℃;

DOI:10.1021/jo060855f

Reference yield:

3-bromo-1-trifluoromethylbenzene (401-78-5) + acrylaldehyde diethyl acetal (3054-95-3) → ethyl 3-(3-trifluoromethylphenyl)-propionate (70311-33-0) + (E)-3-(3-(trifluoromethyl)phenyl)acrylaldehyde (262268-58-6,871543-59-8)

Guidance literature:

3-bromo-1-trifluoromethylbenzene; acrylaldehyde diethyl acetal; With potassium carbonate; 5%-palladium/activated carbon; In N,N-dimethyl-formamide; at 125 - 130 ℃; for 5.25h;

With hydrogenchloride; In water; at 20 ℃; for 0.333333 - 1h; Product distribution / selectivity;

upstream raw materials:

(E)-ethyl 3-(3-trifluoromethylphenyl)prop-2-enoate

ethyl 3-trifluoromethylcinnamate

acrylaldehyde diethyl acetal

m-trifluoromethylphenyl iodide

Downstream raw materials:

5-(3-trifluoromethylbenzyl)-2-thiouracil

5-(3-trifluoromethyl-benzyl)-1H-pyrimidine-2,4-dione

5-(3-trifluoromethylbenzyl)-2-methylthio-4-pyrimidone

2-[2-(5-methyl-4-imidazolylmethylthio)ethylamino]-5-(3-trifluoromethylbenzyl)-4-pyrimidone dihydrochloride