N-(2-Chloro-6-fluoro-3-nitrophenyl)acetamide - ≥95% , CAS No.218796-15-7

CAS: 218796-15-7 Cat. No.: N693258 Molecular Weight: 232.6 EC Number: 879-590-4 PubChem CID: 2779526

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=CC(=C1Cl)[N+](=O)[O-])F
• IUPAC Name: N-(2-chloro-6-fluoro-3-nitrophenyl)acetamide
• InChIKey: WFHKGFKXWQBKQF-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClFN2O3/c1-4(13)11-8-5(10)2-3-6(7(8)9)12(14)15/h2-3H,1H3,(H,11,13)
• Isomeric SMILES: CC(=O)NC1=C(C=CC(=C1Cl)[N+](=O)[O-])F
• PubChem CID: 2779526
• Molecular Weight: 232.6

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: 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 zwitterions Organic oxides Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organochlorides Organofluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-haloacetanilide - N-acetylarylamine - Nitrobenzene - Nitroaromatic compound - N-arylamide - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Acetamide - Carboxamide group - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organic oxoazanium - Organooxygen compound - Organohalogen compound - Organochloride - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organic zwitterion - 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: 232.590 g/mol
• XLogP3: 1.700
• 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