3-(4-Fluorophenyl)-3-oxopropanoic acid , CAS No.80646-00-0

CAS: 80646-00-0 Cat. No.: F1056851 PubChem CID: 277672

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)CC(=O)O)F
• IUPAC Name: 3-(4-fluorophenyl)-3-oxopropanoic acid
• InChIKey: WSWKUJUQMXOEQK-UHFFFAOYSA-N
• INCHI: 1S/C9H7FO3/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4H,5H2,(H,12,13)
• Isomeric SMILES: C1=CC(=CC=C1C(=O)CC(=O)O)F
• Alternate CAS: 80646-00-0,7761-30-0
• PubChem CID: 277672
• NSC Number: 126608

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpropanoic acids Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Beta-keto acids and derivatives Beta-hydroxy ketones Aryl fluorides 1,3-dicarbonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - 3-phenylpropanoic-acid - Benzoyl - Aryl alkyl ketone - Beta-keto acid - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Beta-hydroxy ketone - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 182.150 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 182.038 Da
• Monoisotopic Mass: 182.038 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 207.000
• 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