2,2,2-Trifluoroethyl 2-chloro-2-oxoacetate - ≥95% , CAS No.958649-45-1

CAS: 958649-45-1 Cat. No.: T986135 Molecular Weight: 190.500 EC Number: 836-672-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(C(F)(F)F)OC(=O)C(=O)Cl
• IUPAC Name: 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate
• InChIKey: SEARFTWVELJQMX-UHFFFAOYSA-N
• INCHI: 1S/C4H2ClF3O3/c5-2(9)3(10)11-1-4(6,7)8/h1H2
• Molecular Weight: 190.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acid derivatives
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Acyl chlorides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid derivative - Carboxylic acid ester - Acyl chloride - Acyl halide - Monocarboxylic acid or derivatives - Organic oxygen compound - Organochloride - Organohalogen compound - Organofluoride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organic oxide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-halocarboxylic acid derivatives. These are carboxylic acid derivatives containing a halogen atom bonded to the alpha 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

Chemical and Physical Properties

• Molecular Weight: 190.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 189.964 Da
• Monoisotopic Mass: 189.964 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 176.000
• 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