Nsc191392 , CAS No.73108-81-3

CAS: 73108-81-3 Cat. No.: N1229437 Formula: C₁₆H₁₄ClNO Peso molecolare: 271.74 Numero EC: 667-818-3

Storage

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Shipped In

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Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

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Nomi e identificatori

• Sorrisi canonici: CC1=C(C=CC=C1Cl)NC(=O)/C=C/C2=CC=CC=C2
• IUPAC Name: (E)-N-(3-chloro-2-methylphenyl)-3-phenylprop-2-enamide
• InChIKey: JHOSABSCZPNQBT-ZHACJKMWSA-N
• INCHI: 1S/C16H14ClNO/c1-12-14(17)8-5-9-15(12)18-16(19)11-10-13-6-3-2-4-7-13/h2-11H,1H3,(H,18,19)/b11-10+
• Peso molecolare: 271.74

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamic acids and derivatives
• Subclass: Cinnamic acid amides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid amides
• Alternative Parents: Anilides Styrenes N-arylamides Toluenes Chlorobenzenes Aryl chlorides Secondary carboxylic acid amides Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid amide - Anilide - N-arylamide - Styrene - Chlorobenzene - Toluene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organochloride - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group 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: 271.740 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 271.076 Da
• Monoisotopic Mass: 271.076 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 323.000
• 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