(2E)-3-(2,4-Dichlorophenyl)acryloyl chloride - ≥95% , CAS No.39175-64-9

CAS: 39175-64-9 Cat. No.: E1020533 Formula: C₉H₅Cl₃O Peso molecolare: 235.5 PubChem CID: 13000422

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1=CC(=C(C=C1Cl)Cl)C=CC(=O)Cl
• IUPAC Name: (E)-3-(2,4-dichlorophenyl)prop-2-enoyl chloride
• InChIKey: BEFNRKXKWVDOFW-DUXPYHPUSA-N
• INCHI: 1S/C9H5Cl3O/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H/b4-2+
• Isomeri SMILES: C1=CC(=C(C=C1Cl)Cl)/C=C/C(=O)Cl
• PubChem CID: 13000422
• Peso molecolare: 235.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Cinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids and derivatives
• Alternative Parents: Styrenes Dichlorobenzenes Aryl chlorides Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid or derivatives - 1,3-dichlorobenzene - Styrene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Acyl halide - Acyl chloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organohalogen compound - Organochloride - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 235.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 233.941 Da
• Monoisotopic Mass: 233.941 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 215.000
• 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