Ethyl 3-(2-(trifluoromethyl)phenyl)propanoate

Base Information

• Chemical Name: Ethyl 3-(2-(trifluoromethyl)phenyl)propanoate
• CAS No.: 191155-80-3
• Molecular Formula: C12H13 F3 O2
• Molecular Weight: 246.23
• DSSTox Substance ID: DTXSID90474397
• Nikkaji Number: J2.361.546K
• Wikidata: Q82304395
• Mol file: 191155-80-3.mol

Synonyms:191155-80-3;ethyl 3-(2-(trifluoromethyl)phenyl)propanoate;Ethyl 3-[2-(trifluoromethyl)phenyl]propanoate;3-(2-Trifluoromethyl-phenyl)-propionic acid ethyl ester;3,3,3-Trifluoropropyl 3-phenylpropanoate;Benzenepropanoic acid, 2-(trifluoromethyl)-, ethyl ester;SCHEMBL4081569;DTXSID90474397;OWXNROJGHAWLEG-UHFFFAOYSA-N;CS-M0243;MFCD07772963;AKOS015151328;CS-14225

Chemical Property of Ethyl 3-(2-(trifluoromethyl)phenyl)propanoate

Chemical Property:

• Vapor Pressure: 0.021mmHg at 25°C
• Refractive Index: 1.453
• Boiling Point: 250.759°C at 760 mmHg
• Flash Point: 73.06°C
• PSA: 26.30000
• Density: 1.179g/cm³
• LogP: 3.20110
• XLogP3: 3.3
• 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:

≥95% ^*data from raw suppliers

3-(2-Trifluoromethyl-phenyl)-propionicacidethylester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCC1=CC=CC=C1C(F)(F)F

Technology Process of Ethyl 3-(2-(trifluoromethyl)phenyl)propanoate

There total 4 articles about Ethyl 3-(2-(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: 87.5%

ethyl (2E)-3-(2-trifluoromethylphenyl)propenoate (376641-48-4) → 3-(2-(trifluoromethyl)phenyl)propanoic acid ethyl ester (191155-80-3)

Guidance literature:

Reference yield: 20.0%

o-trifluoromethylphenyl bromide (392-83-6) + ethyl acrylate (140-88-5,9003-32-1) → 3-(2-(trifluoromethyl)phenyl)propanoic acid ethyl ester (191155-80-3)

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:

acrylaldehyde diethyl acetal (3054-95-3) + o-trifluoromethylphenyl bromide (392-83-6) → 3-(2-(trifluoromethyl)phenyl)propanoic acid ethyl ester (191155-80-3) + 1-((E)-3,3-Diethoxy-propenyl)-2-trifluoromethyl-benzene

Guidance literature:

With potassium carbonate; Pd-Tedicyp catalyst; In N,N-dimethyl-formamide; at 110 ℃; for 20h;

DOI:10.1016/j.tet.2004.09.061

upstream raw materials:

acrylaldehyde diethyl acetal

o-trifluoromethylphenyl bromide

ethyl acrylate

ethyl (2E)-3-(2-trifluoromethylphenyl)propenoate

Downstream raw materials:

3-(2-(trifluoromethyl)phenyl)propan-1-ol