Ethyl 4-oxo-4-(4-trifluoromethylphenyl)butyrate

Base Information

• Chemical Name: Ethyl 4-oxo-4-(4-trifluoromethylphenyl)butyrate
• CAS No.: 155722-95-5
• Molecular Formula: C₁₃H₁₃F₃O₃
• Molecular Weight: 274.24
• DSSTox Substance ID: DTXSID20585304
• Wikidata: Q82477218
• Mol file: 155722-95-5.mol

Synonyms:ETHYL 4-OXO-4-(4-TRIFLUOROMETHYLPHENYL)BUTYRATE;155722-95-5;Ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate;MFCD02261349;SCHEMBL9413505;DTXSID20585304;PJXBSEMPGQDIBQ-UHFFFAOYSA-N;AKOS005216743;ETHYL4-OXO-4-(4-TRIFLUOROMETHYLPHENYL)BUTYRATE;Benzenebutanoic acid, gamma-oxo-4-(trifluoromethyl)-, ethyl ester

Chemical Property of Ethyl 4-oxo-4-(4-trifluoromethylphenyl)butyrate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 345.364°C at 760 mmHg
• Flash Point: 157.254°C
• PSA: 43.37000
• Density: 1.224g/cm³
• LogP: 3.23140
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 274.08167876
• Heavy Atom Count: 19
• Complexity: 318

Purity/Quality:

97% ^*data from raw suppliers

Ethyl4-oxo-4-(4-trifluoromethylphenyl)butyrate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 4-oxo-4-(4-trifluoromethylphenyl)butyrate

There total 3 articles about Ethyl 4-oxo-4-(4-trifluoromethylphenyl)butyrate 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: 74.0%

4-Iodobenzotrifluoride (455-13-0) + ethyl acrylate (140-88-5,9003-32-1) + molybdenum hexacarbonyl (13939-06-5,199620-15-0) → ethyl 4-oxo-4-(4-(trifluoromethyl)phenyl)butanoate (155722-95-5)

Guidance literature:

In N,N-dimethyl-formamide; at 160 ℃; for 1h;

DOI:10.1055/s-2007-973858

Reference yield: 52.0%

ethyl 3-(chloroformyl)propionate (14794-31-1,97900-84-0) + p-trifluoromethylphenyl bromide (402-43-7) → ethyl 4-oxo-4-(4-(trifluoromethyl)phenyl)butanoate (155722-95-5)

Guidance literature:

p-trifluoromethylphenyl bromide; With magnesium; In tetrahydrofuran; at 40 ℃; for 2h; Schlenk technique; Inert atmosphere;

ethyl 3-(chloroformyl)propionate; In tetrahydrofuran; at 0 ℃; for 6h; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.orglett.5b03543

Reference yield:

→ ethyl 4-oxo-4-(4-(trifluoromethyl)phenyl)butanoate (155722-95-5)

Guidance literature:

upstream raw materials:

4-Iodobenzotrifluoride

ethyl acrylate

molybdenum hexacarbonyl

ethyl 3-(chloroformyl)propionate

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