N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide , CAS No.6938-73-4

CAS: 6938-73-4 Cat. No.: N1015492 Molecular Weight: 237.600 EC Number: 153-216-3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C=CC(=C1)C(F)(F)F)Cl
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
• InChIKey: KQBBIJPLOXRSLZ-UHFFFAOYSA-N
• INCHI: 1S/C9H7ClF3NO/c1-5(15)14-8-4-6(9(11,12)13)2-3-7(8)10/h2-4H,1H3,(H,14,15)
• Molecular Weight: 237.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Acetanilides
          • Level6 Haloacetanilides
            • Level7 O-haloacetanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: O-haloacetanilides
• Alternative Parents: Trifluoromethylbenzenes N-acetylarylamines Chlorobenzenes Aryl chlorides Acetamides Secondary carboxylic acid amides Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-haloacetanilide - Trifluoromethylbenzene - N-acetylarylamine - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn ortho-substituted with a halogen atom.
• 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: 237.600 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 237.017 Da
• Monoisotopic Mass: 237.017 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 244.000
• 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