delta-Oxo-4-(trifluoromethyl)benzenepentanoic acid , CAS No.88699-88-1

CAS: 88699-88-1 Cat. No.: D1024797 Peso molecular: 260.212 PubChem CID: 24727026

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C(=O)CCCC(=O)O)C(F)(F)F
• IUPAC Name: 5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid
• InChIKey: CLKRGSQBFRBDBS-UHFFFAOYSA-N
• INCHI: 1S/C12H11F3O3/c13-12(14,15)9-6-4-8(5-7-9)10(16)2-1-3-11(17)18/h4-7H,1-3H2,(H,17,18)
• Isómeros SMILES: C1=CC(=CC=C1C(=O)CCCC(=O)O)C(F)(F)F
• PubChem CID: 24727026
• Peso molecular: 260.212

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Trifluoromethylbenzenes Medium-chain fatty acids Benzoyl derivatives Aryl alkyl ketones Halogenated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Trifluoromethylbenzene - Benzoyl - Medium-chain fatty acid - Aryl alkyl ketone - Halogenated fatty acid - Monocyclic benzene moiety - Fatty acyl - Fatty acid - Benzenoid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organofluoride - Alkyl fluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Propiedades químicas y físicas

• Peso molecular: 260.209 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 260.066 Da
• Monoisotopic Mass: 260.066 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 304.000
• 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