N-(4-chloro-2-nitrophenyl)acetamide - ≥95% , CAS No.881-51-6

CAS: 881-51-6 Cat. No.: N1072521 PubChem CID: 2788431

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C=C(C=C1)Cl)[N+](=O)[O-]
• IUPAC Name: N-(4-chloro-2-nitrophenyl)acetamide
• InChIKey: QWDUNBOWGVRUCG-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClN2O3/c1-5(12)10-7-3-2-6(9)4-8(7)11(13)14/h2-4H,1H3,(H,10,12)
• Isomeric SMILES: CC(=O)NC1=C(C=C(C=C1)Cl)[N+](=O)[O-]
• Alternate CAS: 881-51-6
• PubChem CID: 2788431

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: P-haloacetanilides
• Alternative Parents: Nitrobenzenes N-acetylarylamines Nitroaromatic compounds Chlorobenzenes Aryl chlorides Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organochlorides Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-haloacetanilide - N-acetylarylamine - Nitrobenzene - Nitroaromatic compound - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Acetamide - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Carbonyl group - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic zwitterion - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn para-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: 214.600 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 214.015 Da
• Monoisotopic Mass: 214.015 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 241.000
• 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