N-[4-Chloro-2-(2-chlorobenzoyl)phenyl]acetamide , CAS No.289504-18-3

CAS: 289504-18-3 Cat. No.: N939643 Molecular Weight: 308.200

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=C2Cl
• IUPAC Name: N-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide
• InChIKey: UFFQVZHDIPJFDP-UHFFFAOYSA-N
• INCHI: 1S/C15H11Cl2NO2/c1-9(19)18-14-7-6-10(16)8-12(14)15(20)11-4-2-3-5-13(11)17/h2-8H,1H3,(H,18,19)
• Molecular Weight: 308.200

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 halides Vinylogous amides Acetamides Secondary carboxylic acid amides Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - P-haloacetanilide - Haloacetanilide - Acetanilide - N-acetylarylamine - Anilide - Benzoyl - Aryl ketone - N-arylamide - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Acetamide - Vinylogous amide - Vinylogous halide - Ketone - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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: 308.200 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 307.017 Da
• Monoisotopic Mass: 307.017 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 375.000
• 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