4-Fluoro-3-oxo-1-phenyl-1-indanecarboxylic acid , CAS No.339010-41-2

CAS: 339010-41-2 Cat. No.: F1011926 Molecular Weight: 270.26 PubChem CID: 3822579

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C(=O)C2=C(C1(C3=CC=CC=C3)C(=O)O)C=CC=C2F
• IUPAC Name: 4-fluoro-3-oxo-1-phenyl-2H-indene-1-carboxylic acid
• InChIKey: VGZVTIPAJLBYAR-UHFFFAOYSA-N
• INCHI: 1S/C16H11FO3/c17-12-8-4-7-11-14(12)13(18)9-16(11,15(19)20)10-5-2-1-3-6-10/h1-8H,9H2,(H,19,20)
• Isomeric SMILES: C1C(=O)C2=C(C1(C3=CC=CC=C3)C(=O)O)C=CC=C2F
• PubChem CID: 3822579
• Molecular Weight: 270.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanones
• Alternative Parents: Aryl alkyl ketones Benzene and substituted derivatives Aryl fluorides Vinylogous halides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanone - Aryl alkyl ketone - Aryl ketone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Vinylogous halide - Ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organofluoride - Organic oxide - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring bearing a ketone 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: 270.250 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 270.069 Da
• Monoisotopic Mass: 270.069 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 416.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1