2-(4-Cyanophenyl)acetophenone , CAS No.59824-23-6

CAS: 59824-23-6 Cat. No.: C1345668 Formule: C₁₅H₁₁NO Poids moléculaire: 221.26 PubChem CID: 266070

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Specifications

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Noms et identifiants

• Sourires canoniques: C1=CC=C(C=C1)C(=O)CC2=CC=C(C=C2)C#N
• IUPAC Name: 4-phenacylbenzonitrile
• InChIKey: HSGUYVCQKRLJFD-UHFFFAOYSA-N
• INCHI: 1S/C15H11NO/c16-11-13-8-6-12(7-9-13)10-15(17)14-4-2-1-3-5-14/h1-9H,10H2
• Isomères SMILES: C1=CC=C(C=C1)C(=O)CC2=CC=C(C=C2)C#N
• PubChem CID: 266070
• Poids moléculaire: 221.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Alkyl-phenylketones Benzoyl derivatives Benzonitriles Aryl alkyl ketones Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Alkyl-phenylketone - Phenylketone - Benzonitrile - Benzoyl - Aryl ketone - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Ketone - Nitrile - Carbonitrile - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 221.250 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 221.084 Da
• Monoisotopic Mass: 221.084 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 300.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1