3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid

Base Information

• Chemical Name: 3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid
• CAS No.: 114715-77-4
• Molecular Formula: C₄H₅F₃O₃
• Molecular Weight: 158.077
• European Community (EC) Number: 609-428-8,670-543-1
• DSSTox Substance ID: DTXSID70921475
• Nikkaji Number: J1.586.287D
• Mol file: 114715-77-4.mol

Synonyms:374-35-6;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid;2-(Trifluoromethyl)-2-hydroxypropionic acid;114715-77-4;2-Hydroxy-2-(trifluoromethyl)propionic Acid;3,3,3-Trifluoro-2-hydroxy-2-methylpropionic Acid;Propanoic acid, 3,3,3-trifluoro-2-hydroxy-2-methyl-;2-(Trifluoromethyl)-DL-lactic acid;MFCD00190646;2-Hydroxy-2-methyl-3,3,3-trifluoropropionic acid;3,3,3-trifluoro-2-hydroxy-2-methyl-propionic acid;Propanoic acid,3,3,3-trifluoro-2-hydroxy-2-methyl-;SCHEMBL568925;alpha-trifluoromethyl lactic acid;DTXSID70921475;AKOS005063610;2-hydroxy-2-trifluoromethylpropionic acid;AS-49766;SY025239;SY103950;SY112304;2-hydroxy-2-trifluoromethyl propionic acid;3,3,3-Trifluoro-2-hydroxyisobutyric Acid;trifluoro-2-hydroxy-2-methylpropionic acid;2-hydroxy-2-(trifloromethyl)propionic acid;2-Hydroxy-2-(trifluoromethyl)propanoic acid;CS-0121382;FT-0612525;FT-0628496;FT-0649068;FT-0676382;T1902;EN300-159633;N10406;3,3,3-trifluoro-2-hydroxy-2-methylpropanoicacid;3,3,3-trifluoro-hydroxy-2-methylpropanoic acid;3,3,3-trifluoro2-hydroxy-2-methylpropanoic acid;3,3,3-trifiuoro-2-hydroxy-2-methylpropanoic acid;A803219;A874115;3,3,3-trifluoro-2- hydroxy-2-methylpropanoic acid;3,3,3-trifluoro-2-hydroxy-2-methyl propanoic acid;J-522663;(R)-3,3,3Trifluoro-2-hydroxy-2-methylpropionicacid;2-Hydroxy-2-(trifluoromethyl)propionic acid, AldrichCPR;(r/s)-2-hydroxy-2-methyl-3,3,3-trifluoropropanoic acid;3,3,3-tris(fluoranyl)-2-methyl-2-oxidanyl-propanoic acid;racemic 3,3,3-trifluoro-2-hydroxy-2-methylpropionic acid

Chemical Property of 3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid

Chemical Property:

• Melting Point: 85°C
• Boiling Point: 247.4 °C at 760 mmHg
• Flash Point: 103.4 °C
• PSA: 57.53000
• Density: 1.532 g/cm³
• LogP: 0.38430
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 158.01907850
• Heavy Atom Count: 10
• Complexity: 152

Purity/Quality:

98%min ^*data from raw suppliers

2-HYDROXY-2-(TRIFLUOROMETHYL)PROPIONIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,C
• Hazard Codes: Xi,C
• Statements: 34
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid

There total 7 articles about 3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic 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: 84.0%

(R)-2-cyano-1,1,1-trifluoroprop-2-yl butyrate → (R)-3,3,3-trifluoro-2-hydroxy-2-methylpropionic acid (374-35-6,24435-45-8,114715-77-4,44864-47-3)

Guidance literature:

With hydrogenchloride; for 8h; Heating;

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

Reference yield: 45.0%

(R,S)-3,3,3-trifluoro-2-hydroxy-2-methylpropionamide (114645-34-0) → (R)-3,3,3-trifluoro-2-hydroxy-2-methylpropionic acid (374-35-6,24435-45-8,114715-77-4,44864-47-3)

Guidance literature:

(R,S)-3,3,3-trifluoro-2-hydroxy-2-methylpropionamide; With Arthrobacter sp. S-2; In aq. phosphate buffer; at 30 ℃; for 22h; pH=7; Enzymatic reaction;

With Shinella sp. R-6; In aq. phosphate buffer; at 30 ℃; pH=7; Reagent/catalyst; enantioselective reaction;

DOI:10.1016/j.molcatb.2014.01.024

Reference yield: 36.0%

(R)-2,3-epoxy-2-(trifluoromethyl)propionic acid (693287-30-8) → (R)-3,3,3-trifluoro-2-hydroxy-2-methylpropionic acid (374-35-6,24435-45-8,114715-77-4,44864-47-3)

Guidance literature:

upstream raw materials:

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

2-hydroxy-2-methyl-3,3,3-trifluoropropionic acid methyl ester

(R)-2,3-epoxy-2-(trifluoromethyl)propionic acid

(R,S)-3,3,3-trifluoro-2-hydroxy-2-methylpropionamide

Downstream raw materials:

(R)-N-(2-Chlorophenyl)-2-hydroxy-2-methyl-3,3,3-trifluoropropanamide

(R)-N-(2-methyl-3-fluoro-4-iodophenyl)-2-hydroxy-2-methyl-3,3,3-trifluoropropanamide

Refernces

• 1、 -. "Substituted N-phenyl 2-hydroxy-2-methyl-3,3,3-trifluoropropanamide derivatives which elevate pyruvate dehydrogenase activity". Page column 51. . Retrieved 2010/02/05.
• 2、 -. "Benzenesulfonamide-derivatives and their use as medicaments". Page column 73. . Retrieved 2010/11/30.