1-Chlorobut-3-en-2-one , CAS No.25476-89-5

CAS: 25476-89-5 Cat. No.: C929883 Número EC: 850-428-4 PubChem CID: 11829379

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C=CC(=O)CCl
• IUPAC Name: 1-chlorobut-3-en-2-one
• InChIKey: SEVIEHFDUHCSCV-UHFFFAOYSA-N
• INCHI: 1S/C4H5ClO/c1-2-4(6)3-5/h2H,1,3H2
• Isómeros SMILES: C=CC(=O)CCl
• CAS alternativo: 25476-89-5
• PubChem CID: 11829379

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated ketones
            • Level7 Enones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
• Direct Parent: Enones
• Alternative Parents: Alpha-chloroketones Acryloyl compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-haloketone - Alpha-chloroketone - Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'.
• 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: 104.530 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 104.003 Da
• Monoisotopic Mass: 104.003 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 67.900
• 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