N-(4-fluoro-2-methyl-6-nitrophenyl)acetamide - ≥97% , CAS No.159020-73-2

CAS: 159020-73-2 Cat. No.: N1025069 Molecular Weight: 212.180

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1NC(=O)C)[N+](=O)[O-])F
• IUPAC Name: N-(4-fluoro-2-methyl-6-nitrophenyl)acetamide
• InChIKey: SXWXRACCNAGROO-UHFFFAOYSA-N
• INCHI: 1S/C9H9FN2O3/c1-5-3-7(10)4-8(12(14)15)9(5)11-6(2)13/h3-4H,1-2H3,(H,11,13)
• Molecular Weight: 212.180

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: Nitrotoluenes Nitrobenzenes N-acetylarylamines Nitroaromatic compounds Fluorobenzenes Aryl fluorides Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organofluorides Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-haloacetanilide - N-acetylarylamine - Nitrotoluene - Nitrobenzene - Nitroaromatic compound - N-arylamide - Toluene - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Acetamide - Organic nitro compound - Secondary carboxylic acid amide - C-nitro compound - Carboxamide group - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - 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: 212.180 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 212.06 Da
• Monoisotopic Mass: 212.06 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 267.000
• 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