(4E)-3-(chloromethyl)-4-(4-methylbenzylidene)isoxazol-5(4H)-one , CAS No.1142199-45-8

CAS: 1142199-45-8 Cat. No.: E1270410 Peso molecular: 235.67 PubChem CID: 25220216

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)C=C2C(=NOC2=O)CCl
• IUPAC Name: (4E)-3-(chloromethyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
• InChIKey: VUSJRRXBGYNHSH-UXBLZVDNSA-N
• INCHI: 1S/C12H10ClNO2/c1-8-2-4-9(5-3-8)6-10-11(7-13)14-16-12(10)15/h2-6H,7H2,1H3/b10-6+
• Isómeros SMILES: CC1=CC=C(C=C1)/C=C/2\C(=NOC2=O)CCl
• PubChem CID: 25220216
• Peso molecular: 235.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Isoxazolinones Oxime esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Toluene - Isoxazolinone - Isoxazoline - Oximester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Alkyl chloride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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: 235.660 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 235.04 Da
• Monoisotopic Mass: 235.04 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 341.000
• 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