4-Fluorobenzo[c]isoxazol-3(1H)-one - ≥97% , CAS No.344779-33-5

CAS: 344779-33-5 Cat. No.: F942526 PubChem CID: 21133851

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C(=C1)F)C(=O)ON2
• IUPAC Name: 4-fluoro-1H-2,1-benzoxazol-3-one
• InChIKey: KIKYELWPYXIXLO-UHFFFAOYSA-N
• INCHI: 1S/C7H4FNO2/c8-4-2-1-3-5-6(4)7(10)11-9-5/h1-3,9H
• Isómeros SMILES: C1=CC2=C(C(=C1)F)C(=O)ON2
• PubChem CID: 21133851

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Clase Aryl halides
      • Subclass Aryl fluorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Clase: Aryl halides
• Subclass: Aryl fluorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl fluorides
• Alternative Parents: Benzenoids Vinylogous halides Vinylogous amides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl fluoride - Benzenoid - Azole - Isoxazole - Vinylogous halide - Vinylogous amide - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Oxacycle - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl fluorides. These are organic compounds containing the acyl fluoride functional 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: 153.110 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 153.023 Da
• Monoisotopic Mass: 153.023 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 185.000
• 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