Methyl 4,4,4-Trifluoroacetoacetate - ≥96%(GC) , CAS No.83643-84-9

CAS: 83643-84-9 Cat. No.: M158836 Molecular Weight: 170.09 EC Number: 672-601-1

GRADE & PURITY ≥96%(GC)

Synonyms

methyl-4,4,4-trifluoroacetoacetate | D95370 | A871870 | Methyl 3-oxo-4,4,4-trifluorobutyrate | Methyl trifluoroacetoacetate | 4,4,4-Trifluoroacetoacetic Acid Methyl Ester | T1245 | Butanoic acid, 4,4,4-trifluoro-3-oxo-, methyl ester | Methyl 4,4,4-trifluo

Storage

Room temperature,Argon charged,Cool

Shipped In

Normal

Overview

Product Application：

It is used as a drug intermediate. It is a cyclization, oxidation and halogenating reaction catalyst.

Specifications

Synonyms

methyl-4, 4, 4-trifluoroacetoacetate | D95370 | A871870 | Methyl 3-oxo-4, 4, 4-trifluorobutyrate | Methyl trifluoroacetoacetate | 4, 4, 4-Trifluoroacetoacetic Acid Methyl Ester | T1245 | Butanoic acid, 4, 4, 4-trifluoro-3-oxo-, methyl ester | Methyl 4, 4, 4-trifluo

Specifications & Purity

≥96%(GC)

Storage

Room temperature, Argon charged, Cool

Shipped In

Normal

Purity

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 504759222
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759222
• Canonical Smiles: COC(=O)CC(=O)C(F)(F)F
• IUPAC Name: methyl 4,4,4-trifluoro-3-oxobutanoate
• InChIKey: LKMUBWWZTSZGGV-UHFFFAOYSA-N
• INCHI: 1S/C5H5F3O3/c1-11-4(10)2-3(9)5(6,7)8/h2H2,1H3
• Isomeric SMILES: COC(=O)CC(=O)C(F)(F)F
• Molecular Weight: 170.09
• Reaxy-Rn: 1777343
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1777343&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Beta-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta-keto acids and derivatives
• Alternative Parents: Fatty acid methyl esters 1,3-dicarbonyl compounds Methyl esters Alpha-haloketones Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-keto acid - Fatty acid ester - Fatty acid methyl ester - Fatty acyl - 1,3-dicarbonyl compound - Alpha-haloketone - Methyl ester - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl fluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Organohalogen compound - Organofluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Refractive Index: 1.37
• Flash Point(°F): 104°F
• Flash Point(°C): 40 °C
• Boil Point(°C): 116°C
• Melt Point(°C): 19 °C
• Molecular Weight: 170.090 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 170.019 Da
• Monoisotopic Mass: 170.019 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 172.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1