3-(4-Chlorophenyl)-4'-cyanopropiophenone , CAS No.898787-70-7

CAS: 898787-70-7 Cat. No.: C936348 Molecular Weight: 269.73 PubChem CID: 24726074

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CCC(=O)C2=CC=C(C=C2)C#N)Cl
• IUPAC Name: 4-[3-(4-chlorophenyl)propanoyl]benzonitrile
• InChIKey: ZBMOXMDLHXZSRK-UHFFFAOYSA-N
• INCHI: 1S/C16H12ClNO/c17-15-8-3-12(4-9-15)5-10-16(19)14-6-1-13(11-18)2-7-14/h1-4,6-9H,5,10H2
• Isomeric SMILES: C1=CC(=CC=C1CCC(=O)C2=CC=C(C=C2)C#N)Cl
• PubChem CID: 24726074
• Molecular Weight: 269.73

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retro-dihydrochalcones
• Alternative Parents: Alkyl-phenylketones Butyrophenones Benzoyl derivatives Benzonitriles Aryl alkyl ketones Chlorobenzenes Aryl chlorides Nitriles Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzonitrile - Benzoyl - Aryl ketone - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Ketone - Nitrile - Carbonitrile - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Cyanide - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 269.720 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 269.061 Da
• Monoisotopic Mass: 269.061 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 343.000
• 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