N-(2-Benzoyl-4-chlorophenyl)acetamide , CAS No.13788-59-5

CAS: 13788-59-5 Cat. No.: N1045776 PubChem CID: 277485

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2
• IUPAC Name: N-(2-benzoyl-4-chlorophenyl)acetamide
• InChIKey: NHAUKYAYIYDFST-UHFFFAOYSA-N
• INCHI: 1S/C15H12ClNO2/c1-10(18)17-14-8-7-12(16)9-13(14)15(19)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,18)
• Isomeric SMILES: CC(=O)NC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2
• Alternate CAS: 13788-59-5
• PubChem CID: 277485
• NSC Number: 126372

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones P-haloacetanilides N-acetylarylamines Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous amides Acetamides Secondary carboxylic acid amides Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - P-haloacetanilide - Haloacetanilide - Acetanilide - N-acetylarylamine - Anilide - Benzoyl - N-arylamide - Aryl ketone - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Acetamide - Vinylogous amide - Carboxamide group - Ketone - Secondary carboxylic acid amide - Carboxylic acid derivative - Organochloride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 273.710 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 273.056 Da
• Monoisotopic Mass: 273.056 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 339.000
• 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