N-(4-chloro-2-fluoro-5-nitrophenyl)acetamide - ≥98% , CAS No.95635-45-3

CAS: 95635-45-3 Cat. No.: N941937 Peso molecular: 232.6 PubChem CID: 13563753

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)NC1=CC(=C(C=C1F)Cl)[N+](=O)[O-]
• IUPAC Name: N-(4-chloro-2-fluoro-5-nitrophenyl)acetamide
• InChIKey: QXPWQNJSUGIFPM-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClFN2O3/c1-4(13)11-7-3-8(12(14)15)5(9)2-6(7)10/h2-3H,1H3,(H,11,13)
• Isómeros SMILES: CC(=O)NC1=CC(=C(C=C1F)Cl)[N+](=O)[O-]
• PubChem CID: 13563753
• Peso molecular: 232.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: O-haloacetanilides
• Alternative Parents: P-haloacetanilides N-acetylarylamines Nitrobenzenes Nitroaromatic compounds Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Acetamides Secondary carboxylic acid amides Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic salts Organic oxides Organofluorides Hydrocarbon derivatives Carbonyl compounds Organic zwitterions Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-haloacetanilide - P-haloacetanilide - N-acetylarylamine - Nitrobenzene - Nitroaromatic compound - N-arylamide - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic oxoazanium - Organic zwitterion - Organohalogen compound - Organic salt - Organochloride - Organofluoride - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 232.590 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 232.005 Da
• Monoisotopic Mass: 232.005 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 271.000
• 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