4-Oxo-4-(3-trifluoromethylphenyl)butyric acid

Base Information

• Chemical Name: 4-Oxo-4-(3-trifluoromethylphenyl)butyric acid
• CAS No.: 56948-76-6
• Molecular Formula: C11H9F3O3
• Molecular Weight: 246.186
• DSSTox Substance ID: DTXSID10539851
• Wikidata: Q82415663
• Mol file: 56948-76-6.mol

Synonyms:4-OXO-4-(3-TRIFLUOROMETHYLPHENYL)BUTYRIC ACID;56948-76-6;4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid;MFCD02260916;SCHEMBL744906;DTXSID10539851;AKOS010909536;FS-6314;3-(3-trifluoromethylbenzoyl)propionic acid;3-(m-trifluoromethylbenzoyl) propionic acid;4-OXO-4-(3-TRIFLUOROMETHYLPHENYL)BUTYRICACID

Chemical Property of 4-Oxo-4-(3-trifluoromethylphenyl)butyric acid

Chemical Property:

• Vapor Pressure: 3.22E-05mmHg at 25°C
• Boiling Point: 340.9°C at 760 mmHg
• Flash Point: 160°C
• PSA: 54.37000
• Density: 1.351g/cm³
• LogP: 2.75290
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 246.05037863
• Heavy Atom Count: 17
• Complexity: 299

Purity/Quality:

99% ^*data from raw suppliers

4-Oxo-4-(3-Trifluoromethylphenyl)butyricacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Oxo-4-(3-trifluoromethylphenyl)butyric acid

There total 2 articles about 4-Oxo-4-(3-trifluoromethylphenyl)butyric acid 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%

→ 4-(3-trifluoromethylphenyl)-4-oxobutanoic acid (56948-76-6)

Guidance literature:

Reference yield: 54.0%

succinic acid anhydride (108-30-5) + α,α,α-trifluorotoluene (98-08-8) → 4-(3-trifluoromethylphenyl)-4-oxobutanoic acid (56948-76-6)

Guidance literature:

With aluminum (III) chloride; In dichloromethane; at 0 - 20 ℃; for 8h; Inert atmosphere;

DOI:10.1002/adsc.201801186

Reference yield: 96.0%

4-(3-trifluoromethylphenyl)-4-oxobutanoic acid (56948-76-6) → (S)-5-(3-(trifluoromethyl)phenyl)dihydrofuran-2(3H)-one

Guidance literature:

With (R,R)-(?)-2,3-bis(t-butylmethylphosphino)quinoxaline; hydrogen; palladium diacetate; zinc trifluoromethanesulfonate; In 1,2-dichloro-ethane; at 70 ℃; for 24h; enantioselective reaction;

DOI:10.1002/asia.202100244

upstream raw materials:

succinic acid anhydride

α,α,α-trifluorotoluene

Downstream raw materials:

1-(4-Methyl-piperazin-1-yl)-4-(3-trifluoromethyl-phenyl)-butane-1,4-dione

N-sec-Butyl-4-oxo-4-(3-trifluoromethyl-phenyl)-butyramide

N-Isobutyl-4-oxo-4-(3-trifluoromethyl-phenyl)-butyramide

N-Cyclohexyl-4-oxo-4-(3-trifluoromethyl-phenyl)-butyramide

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