(4E)-3-(chloromethyl)-4-(4-fluorobenzylidene)isoxazol-5(4H)-one , CAS No.1142199-23-2

CAS: 1142199-23-2 Cat. No.: E948437 Molecular Weight: 239.64 PubChem CID: 25220205

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C=C2C(=NOC2=O)CCl)F
• IUPAC Name: (4E)-3-(chloromethyl)-4-[(4-fluorophenyl)methylidene]-1,2-oxazol-5-one
• InChIKey: IPXJUQIZUGXVTC-WEVVVXLNSA-N
• INCHI: 1S/C11H7ClFNO2/c12-6-10-9(11(15)16-14-10)5-7-1-3-8(13)4-2-7/h1-5H,6H2/b9-5+
• Isomeric SMILES: C1=CC(=CC=C1/C=C/2\C(=NOC2=O)CCl)F
• PubChem CID: 25220205
• Molecular Weight: 239.64

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 Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Isoxazolinone - Isoxazoline - Oximester - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Alkyl chloride - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - 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: 239.630 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 239.015 Da
• Monoisotopic Mass: 239.015 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 346.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1