(3E)-4-chlorobut-3-en-2-one , CAS No.4643-20-3

CAS: 4643-20-3 Cat. No.: E941514 Fórmula: C₄H₅ClO Peso molecular: 104.530 Número EC: 974-535-1

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

Sonrisas canónicas

CC(=O)/C=C/Cl

IUPAC Name

(E)-4-chlorobut-3-en-2-one

InChIKey

HTPABEPAZTWGPP-NSCUHMNNSA-N

INCHI

1S/C4H5ClO/c1-4(6)2-3-5/h2-3H,1H3/b3-2+

Peso molecular

104.530

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: Vinylogous halides Acryloyl compounds Ketones Vinyl chlorides Chloroalkenes Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Vinylogous halide - Enone - Acryloyl-group - Ketone - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - 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: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• 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: 75.600
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4643-20-3, the molecular formula is C4H5ClO, and the molecular weight is 104.530 g/mol. InChIKey HTPABEPAZTWGPP-NSCUHMNNSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.