Ethyl 3,3,3-trifluoro-2-methylpropanoate

Base Information

• Chemical Name: Ethyl 3,3,3-trifluoro-2-methylpropanoate
• CAS No.: 56354-75-7
• Molecular Formula: C₆H₉F₃O₂
• Molecular Weight: 170.131
• DSSTox Substance ID: DTXSID60525522
• Nikkaji Number: J1.197.428G
• Mol file: 56354-75-7.mol

Synonyms:ethyl 3,3,3-trifluoro-2-methylpropanoate;56354-75-7;SCHEMBL765474;DTXSID60525522;YEGQIYLYDBUDBB-UHFFFAOYSA-N;ethyl 2-(trifluoromethyl)propionate;MFCD23135754;AKOS016001876;ethyl3,3,3-trifluoro-2-methylpropanoate;AS-49493;I10922;3,3,3-trifluoro-2-methyl-propionic acid ethyl ester

Chemical Property of Ethyl 3,3,3-trifluoro-2-methylpropanoate

Chemical Property:

• Boiling Point: 120.1±35.0 °C(Predicted)
• PSA: 26.30000
• Density: 1.150±0.06 g/cm3(Predicted)
• LogP: 1.74790
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 170.05546401
• Heavy Atom Count: 11
• Complexity: 141

Purity/Quality:

97% ^*data from raw suppliers

Ethyl3,3,3-trifluoro-2-methylpropanoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 3,3,3-trifluoro-2-methylpropanoate

There total 2 articles about Ethyl 3,3,3-trifluoro-2-methylpropanoate 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:

ethanol (64-17-5) + 1,1,1-trifluoropropylene (677-21-4) + carbon monoxide (201230-82-2) → ethyl 4,4,4-trifluorobutanoate (371-26-6) + Ethyl 2-methyl-3,3,3-trifluoropropionate (56354-75-7,121773-36-2)

Guidance literature:

bis-triphenylphosphine-palladium(II) chloride; In acetonitrile; at 100 ℃; for 62h; under 83600.1 Torr; Product distribution; Mechanism; var. catalysts, var. times, var. solvents, other temp.: 120 degC; other reaction partners: MeOH, i-PrOH;

DOI:10.1021/jo00169a040

Reference yield:

monoethyl methylmalonate (2985-33-3) + trifluoroacetic acid (76-05-1) → Ethyl 2-methyl-3,3,3-trifluoropropionate (56354-75-7,121773-36-2)

Guidance literature:

With potassium hydroxide; In methanol; (electrochemical oxidation);

DOI:10.1139/v75-072

Reference yield: 75.0%

Ethyl 2-methyl-3,3,3-trifluoropropionate (56354-75-7,121773-36-2) + ethyl (E)-3-phenyl-2-propenyl carbonate (106625-69-8) → ethyl 2-methyl-5-phenyl-2-trifluoromethyl-4-pentenoate

Guidance literature:

With bis[1,2-bis(diphenylphosphino)ethane]palladium⁽⁰⁾; In dichloromethane; at 50 ℃; for 8h;

DOI:10.1021/jo990463r

upstream raw materials:

monoethyl methylmalonate

trifluoroacetic acid

ethanol

1,1,1-trifluoropropylene

Downstream raw materials:

(2RS)-3,3,3-trifluoro-2-methylpropanoic acid

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