4-(4-Chlorophenyl)-2-oxo-3-butenoic acid , CAS No.33185-97-6

CAS: 33185-97-6 Cat. No.: C1030458 Molecular Weight: 210.610

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1/C=C/C(=O)C(=O)O)Cl
• IUPAC Name: (E)-4-(4-chlorophenyl)-2-oxobut-3-enoic acid
• InChIKey: RVSPZCGKZYTJOA-ZZXKWVIFSA-N
• INCHI: 1S/C10H7ClO3/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-6H,(H,13,14)/b6-3+
• Molecular Weight: 210.610

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Chlorobenzenes Aryl chlorides Alpha-keto acids and derivatives Enones Alpha-hydroxy ketones Acryloyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Chlorobenzene - Halobenzene - Alpha-keto acid - Aryl chloride - Aryl halide - Keto acid - Enone - Alpha-hydroxy ketone - Acryloyl-group - Alpha,beta-unsaturated ketone - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organochloride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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: 210.610 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 210.008 Da
• Monoisotopic Mass: 210.008 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 252.000
• 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