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

Base Information

• Chemical Name: Ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
• CAS No.: 107018-39-3
• Molecular Formula: C6H9 F3 O3
• Molecular Weight: 186.13
• Hs Code.: 2918199090
• European Community (EC) Number: 692-157-2
• DSSTox Substance ID: DTXSID60446384
• Mol file: 107018-39-3.mol

Synonyms:107018-39-3;ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;ETHYL 2-HYDROXY-2-(TRIFLUOROMETHYL)PROPANOATE;Ethyl 2-hydroxy-2-(trifluoromethyl)propionate;3,3,3-trifluoro-2-hydroxy-2-methyl-propionic acid ethyl ester;MFCD09258952;Propanoic acid, 3,3,3-trifluoro-2-hydroxy-2-methyl-, ethyl ester, (2S)-;SCHEMBL8516579;ethyl 2-(trifluoromethyl)lactate;DTXSID60446384;HUCCJSWZXCFGFK-UHFFFAOYSA-N;AKOS006344290;SB30468;BS-25704;CS-0205527

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

Chemical Property:

• Vapor Pressure: 0.058mmHg at 25°C
• Refractive Index: 1.379
• Boiling Point: 205.8°C at 760 mmHg
• PKA: 10.50±0.29(Predicted)
• Flash Point: 78.3°C
• PSA: 46.53000
• Density: 1.283g/cm³
• LogP: 0.86280
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 186.05037863
• Heavy Atom Count: 12
• Complexity: 177

Purity/Quality:

99%, ^*data from raw suppliers

Ethyl2-Hydroxy-2-(trifluoromethyl)propanoate ^*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)O

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

There total 5 articles about Ethyl 3,3,3-trifluoro-2-hydroxy-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: 37.0%

3,3,3-trifluoro-2-hydroxy-2-methylpropionic acid (374-35-6) + orthoformic acid triethyl ester (122-51-0) → 2-hydroxy-2-methyl-3,3,3-trifluoropropionic acid ethyl ester (107018-39-3)

Guidance literature:

With ethanol; sulfuric acid; for 4h; Heating;

DOI:10.1016/S0957-4166(99)00017-8

Reference yield: 35.0%

2-oxo-propionic acid ethyl ester (617-35-6) + Bromotrifluoromethane (75-63-8) → 2-hydroxy-2-methyl-3,3,3-trifluoropropionic acid ethyl ester (107018-39-3)

Guidance literature:

With zinc; In pyridine; at 20 ℃; under 1500.1 - 3000.2 Torr;

Reference yield:

ethyl-3,3,3-trifluoropyruvate (13081-18-0) + dimethyl zinc(II) (544-97-8) → 2-hydroxy-2-methyl-3,3,3-trifluoropropionic acid ethyl ester (107018-39-3)

Guidance literature:

With copper(l) iodide; (R)-2,2'-bis(diphenylphosphanyl)-1,1'-binaphthyl; In diethyl ether; n-heptane; at -78 ℃; for 1.5h; Reagent/catalyst; Solvent; Inert atmosphere;

DOI:10.3762/bjoc.14.44

upstream raw materials:

2-oxo-propionic acid ethyl ester

Bromotrifluoromethane

3,3,3-trifluoro-2-hydroxy-2-methylpropionic acid

orthoformic acid triethyl ester

Downstream raw materials:

(R)-2-[(R)-2-(5-bromo-2-fluoro-phenyl)-2-(2-nitro-benzenesulfonylamino)-propoxy]-3,3,3-trifluoro-2-methyl-propionic acid ethyl ester

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