4-Oxo-2，4-diphenylbutanenitrile - ≥95% , CAS No.6268-00-4

CAS: 6268-00-4 Cat. No.: O695189 Peso molecular: 235.28 Número EC: 228-440-0 PubChem CID: 95364

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C(CC(=O)C2=CC=CC=C2)C#N
• IUPAC Name: 4-oxo-2,4-diphenylbutanenitrile
• InChIKey: JRWUFQJVJGKCCT-UHFFFAOYSA-N
• INCHI: 1S/C16H13NO/c17-12-15(13-7-3-1-4-8-13)11-16(18)14-9-5-2-6-10-14/h1-10,15H,11H2
• Isómeros SMILES: C1=CC=C(C=C1)C(CC(=O)C2=CC=CC=C2)C#N
• CAS alternativo: 6268-00-4
• PubChem CID: 95364
• Número NSC: 4503
• Peso molecular: 235.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retro-dihydrochalcones
• Alternative Parents: Alkyl-phenylketones Butyrophenones Benzoyl derivatives Aryl alkyl ketones Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - 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
• Descripción: This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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

Propiedades químicas y físicas

• Peso molecular: 235.280 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 235.1 Da
• Monoisotopic Mass: 235.1 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 315.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1