3-(4-Fluoro-phenylamino)-3H-isobenzofuran-1-one , CAS No.309926-32-7

CAS: 309926-32-7 Cat. No.: F1028775 Molecular Weight: 243.230

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(OC2=O)NC3=CC=C(C=C3)F
• IUPAC Name: 3-(4-fluoroanilino)-3H-2-benzofuran-1-one
• InChIKey: MLQKCVWRZPCHDQ-UHFFFAOYSA-N
• INCHI: 1S/C14H10FNO2/c15-9-5-7-10(8-6-9)16-13-11-3-1-2-4-12(11)14(17)18-13/h1-8,13,16H
• Molecular Weight: 243.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Fluorobenzenes Aryl fluorides Amino acids and derivatives Carboxylic acid esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organofluorides Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isobenzofuranone - Benzofuranone - Phthalide - Isocoumaran - Phenylalkylamine - Aniline or substituted anilines - Fluorobenzene - Secondary aliphatic/aromatic amine - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Secondary amine - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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: 243.230 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 243.07 Da
• Monoisotopic Mass: 243.07 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 315.000
• 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