3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-one - ≥95% , CAS No.31709-51-0

CAS: 31709-51-0 Cat. No.: F980016 EC Number: 102-092-9 PubChem CID: 53425269

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(=NOC1=O)C2=CC=C(C=C2)F
• IUPAC Name: 3-(4-fluorophenyl)-4H-1,2-oxazol-5-one
• InChIKey: SLAPGJIZFLGUQQ-UHFFFAOYSA-N
• INCHI: 1S/C9H6FNO2/c10-7-3-1-6(2-4-7)8-5-9(12)13-11-8/h1-4H,5H2
• Isomeric SMILES: C1C(=NOC1=O)C2=CC=C(C=C2)F
• Alternate CAS: 31709-51-0
• PubChem CID: 53425269

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Isoxazolinones Aryl fluorides Oxime esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Isoxazolinone - Isoxazoline - Oximester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Azacycle - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 179.150 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 179.038 Da
• Monoisotopic Mass: 179.038 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 244.000
• 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