Cyclohexyltrifluoroacetone , CAS No.457-49-8

CAS: 457-49-8 Cat. No.: C1061898 Formula: C₉H₁₃F₃O Peso molecolare: 194.2 PubChem CID: 11816384

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: C1CCC(CC1)CC(=O)C(F)(F)F
• IUPAC Name: 3-cyclohexyl-1,1,1-trifluoropropan-2-one
• InChIKey: KHUKBKZRTMEANV-UHFFFAOYSA-N
• INCHI: 1S/C9H13F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h7H,1-6H2
• Isomeri SMILES: C1CCC(CC1)CC(=O)C(F)(F)F
• PubChem CID: 11816384
• Peso molecolare: 194.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Alpha-haloketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Alpha-haloketones
• Alternative Parents: Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Alpha-haloketone - Organic oxide - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aliphatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O group.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 194.190 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 194.092 Da
• Monoisotopic Mass: 194.092 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 180.000
• 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