2-Chlorocinnamaldehyde - ≥98% , CAS No.138555-57-4

CAS: 138555-57-4 Cat. No.: C709811 EC Number: 988-158-5 PubChem CID: 6365139

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C=CC=O)Cl
• IUPAC Name: (E)-3-(2-chlorophenyl)prop-2-enal
• InChIKey: HGBCDXOKFIDHNS-HWKANZROSA-N
• INCHI: 1S/C9H7ClO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-7H/b5-3+
• Isomeric SMILES: C1=CC=C(C(=C1)/C=C/C=O)Cl
• Alternate CAS: 1794-45-2
• PubChem CID: 6365139

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamaldehydes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamaldehydes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamaldehydes
• Alternative Parents: Styrenes Chlorobenzenes Aryl chlorides Enals Organochlorides Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamaldehyde - Styrene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Alpha,beta-unsaturated aldehyde - Enal - Organochloride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aldehyde - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 166.600 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 166.019 Da
• Monoisotopic Mass: 166.019 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 154.000
• 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