N-Acetyl 4-bromo-3-fluoro-6-methyl-2-nitroaniline - ≥96% , CAS No.1820604-24-7

CAS: 1820604-24-7 Cat. No.: N944115 Molecular Weight: 291.07 PubChem CID: 74788285

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=C1NC(=O)C)[N+](=O)[O-])F)Br
• IUPAC Name: N-(4-bromo-3-fluoro-6-methyl-2-nitrophenyl)acetamide
• InChIKey: FANJTJSLQNXMGO-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrFN2O3/c1-4-3-6(10)7(11)9(13(15)16)8(4)12-5(2)14/h3H,1-2H3,(H,12,14)
• Isomeric SMILES: CC1=CC(=C(C(=C1NC(=O)C)[N+](=O)[O-])F)Br
• PubChem CID: 74788285
• Molecular Weight: 291.07

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: M-haloacetanilides
• Alternative Parents: P-haloacetanilides N-acetylarylamines Nitrobenzenes Nitrotoluenes Nitroaromatic compounds Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Acetamides Secondary carboxylic acid amides Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Organobromides Organofluorides Hydrocarbon derivatives Carbonyl compounds Organic salts Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-haloacetanilide - P-haloacetanilide - Nitrobenzene - N-acetylarylamine - Nitrotoluene - Nitroaromatic compound - N-arylamide - Bromobenzene - Fluorobenzene - Halobenzene - Toluene - Aryl bromide - Aryl fluoride - Aryl halide - Acetamide - Organic nitro compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organic salt - Organic zwitterion - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organobromide - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn meta-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: 291.070 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 289.97 Da
• Monoisotopic Mass: 289.97 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 297.000
• 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