Methyl 3,3,3-trifluoro-2-methylpropanoate

Base Information

• Chemical Name: Methyl 3,3,3-trifluoro-2-methylpropanoate
• CAS No.: 339-17-3
• Molecular Formula: C5H7F3O2
• Molecular Weight: 156.1030896
• European Community (EC) Number: 819-060-1
• DSSTox Substance ID: DTXSID20525523
• Mol file: 339-17-3.mol

Synonyms:Methyl 3,3,3-trifluoro-2-methylpropanoate;339-17-3;SCHEMBL10710117;DTXSID20525523;QVCCKIYWFLMCCI-UHFFFAOYSA-N;Methyl3,3,3-trifluoro-2-methylpropanoate;Methyl 3,3,3-trifluoro-2-methylpropionate;CS-0214793;EN300-193376;G32847;A875150

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

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 156.03981395
• Heavy Atom Count: 10
• Complexity: 129

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C(=O)OC)C(F)(F)F

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

There total 2 articles about Methyl 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:

methanol (67-56-1) + 1,1,1-trifluoropropylene (677-21-4) + carbon monoxide (201230-82-2) → 2-(trifluoromethyl)propionic acid methyl ester (339-17-3,121773-38-4) + methyl 4,4,4-trifluorobutanoate (2365-82-4)

Guidance literature:

bis-triphenylphosphine-palladium(II) chloride; In benzene; at 100 ℃; for 62h; under 83600.1 Torr; Yield given. Yields of byproduct given;

DOI:10.1021/jo00169a040

Reference yield:

propanoic acid methyl ester (554-12-1) + Grushin’s reagent (1680206-12-5) → 2-(trifluoromethyl)propionic acid methyl ester (339-17-3,121773-38-4) + methyl 4,4,4-trifluorobutanoate (2365-82-4)

Guidance literature:

With oxone||potassium monopersulfate triple salt; In water; acetonitrile; at 30 ℃; for 3h; Overall yield = 71 percentChromat.; Inert atmosphere; Irradiation;

DOI:10.1002/anie.202012263

Reference yield:

2-(trifluoromethyl)propionic acid methyl ester (339-17-3,121773-38-4) → (S*)-3,3,3-trifluoro-2-methylpropan-1-ol (431-23-2)

Guidance literature:

With lithium aluminium tetrahydride; diethyl ether;

upstream raw materials:

methanol

1,1,1-trifluoropropylene

carbon monoxide

propanoic acid methyl ester

Downstream raw materials:

(S*)-3,3,3-trifluoro-2-methylpropan-1-ol

Refernces

• 1、 Fuchikami, Takamasa,Ohishi, Katsuyuki,Ojima, Iwao. "Regioselective Hydroesterification and Hydrocarboxylation of 3,3,3-Trifluoropropene and Pentafluorostyrene Catalyzed by Phosphine-Palladium Complex". . p. 3803 - 3807. Retrieved 2007/10/02.