3,3,3-Trifluoro-2-oxopropanoic acid

Base Information

• Chemical Name: 3,3,3-Trifluoro-2-oxopropanoic acid
• CAS No.: 431-72-1
• Molecular Formula: C3H3F3O4
• Molecular Weight: 142.034
• Hs Code.: 2918300090
• European Community (EC) Number: 674-741-9
• DSSTox Substance ID: DTXSID10546989
• Nikkaji Number: J760.031C
• Mol file: 431-72-1.mol

Synonyms:3,3,3-trifluoro-2-oxopropanoic acid;trifluoropyruvic acid;SCHEMBL486188;DTXSID10546989;JNSAREFQHKUJCY-UHFFFAOYSA-N;3,3,3-trifluoro-2-oxopropanoicacid;AC7769;MFCD06203569;AKOS006229487;SY027840;CS-0372583;EN300-143479

Chemical Property of 3,3,3-Trifluoro-2-oxopropanoic acid

Chemical Property:

• Vapor Pressure: 10mmHg at 25°C
• Melting Point: 122-125 °C
• Refractive Index: 1.413
• Boiling Point: 114.6 °C at 760 mmHg
• PKA: 1.06±0.54(Predicted)
• Flash Point: 23.1 °C
• PSA: 77.76000
• Density: 1.902 g/cm³
• LogP: -1.25150
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 141.98777838
• Heavy Atom Count: 9
• Complexity: 147

Purity/Quality:

98% min ^*data from raw suppliers

3,3,3-Trifluoro-2-oxopropanoicAcidHydrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C, Xi
• Hazard Codes: C,Xi,Xn
• Statements: 34-22
• Safety Statements: 26-36/37/39

MSDS Files:

Useful:

• Canonical SMILES: C(=O)(C(=O)O)C(F)(F)F
• Uses: 3,3,3-trifluoro-2-oxopropanoic acid (cas# 431-72-1) is a useful reagent in the biotransformation of pentafluoropropane in rat and humans.

Technology Process of 3,3,3-Trifluoro-2-oxopropanoic acid

There total 6 articles about 3,3,3-Trifluoro-2-oxopropanoic 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: 80.0%

perfluoropropylene (116-15-4,13429-24-8,25120-07-4,6792-31-0) → 3,3,3-trifluoro-2-oxopropanoic acid (431-72-1)

Guidance literature:

With dihydrogen peroxide; 4-vinylpyridine; osmium(VIII) oxide; In tert-butyl alcohol;

Reference yield:

ethyl-3,3,3-trifluoropyruvate (13081-18-0) → 3,3,3-trifluoro-2-oxopropanoic acid (431-72-1)

Guidance literature:

ethyl-3,3,3-trifluoropyruvate; With water; sodium hydroxide; In ethanol; at 20 ℃; for 20h;

With hydrogenchloride; In water; pH=1 - 2;

Reference yield:

α,β-Dihydroxy-α-trifluormethylpropionsaeure (3821-82-7) → 3,3,3-trifluoro-2-oxopropanoic acid (431-72-1)

Guidance literature:

With sodium periodate;

DOI:10.1021/jm00323a017

upstream raw materials:

perfluoropyruvic acid fluoride

α,α-dihydroxytrifluoropropionic acid

α,β-Dihydroxy-α-trifluormethylpropionsaeure

perfluoropropylene

Downstream raw materials:

(3S)-1-benzhydryl-3-hydroxy-3-trifluoromethyl-3,5,6,7-tetrahydro-1H-indole-2,4-dione

(3R)-1-benzhydryl-3-hydroxy-3-trifluoromethyl-3,5,6,7-tetrahydro-1H-indole-2,4-dione

(3R)-1-benzhydryl-3-hydroxy-6,6-dimethyl-3-trifluoromethyl-3,5,6,7-tetrahydro-1H-indole-2,4-dione

(3S)-1-benzhydryl-3-hydroxy-6,6-dimethyl-3-trifluoromethyl-3,5,6,7-tetrahydro-1H-indole-2,4-dione

Refernces

• 1、 -. "HETEROCYCLIC DERIVATES, PREPARATION PROCESSES AND MEDICAL USES THEREOF". Paragraph 0130; 0131. . Retrieved 2013/09/12.
• 2、 Herrmann, Wolfgang A.,Eder, Stefan J.. "Multiple Bonds between Atoms of Main Group Elements and Transition Metals, CVIII. - Stoichiometric and Catalytic Oxidation of Electron-poor Olefins with Osmium Tetraoxide: A Novel Oxidation Method for Fluoroolefins". . p. 31 - 38. Retrieved 2007/10/02.