N-(2-Bromo-5-nitrophenyl)acetamide - ≥96% , CAS No.90221-50-4

CAS: 90221-50-4 Cat. No.: N1039637 Molecular Weight: 259.060

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])Br
• IUPAC Name: N-(2-bromo-5-nitrophenyl)acetamide
• InChIKey: RTSTZQRSWJGBNU-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrN2O3/c1-5(12)10-8-4-6(11(13)14)2-3-7(8)9/h2-4H,1H3,(H,10,12)
• Molecular Weight: 259.060

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: Nitrobenzenes N-acetylarylamines Nitroaromatic compounds Bromobenzenes Aryl bromides Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organobromides Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-haloacetanilide - N-acetylarylamine - Nitrobenzene - Nitroaromatic compound - N-arylamide - Bromobenzene - Halobenzene - Aryl bromide - 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 - Organopnictogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Carbonyl group - Organic zwitterion - Organooxygen compound - Organic oxygen compound - 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: 259.060 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 257.964 Da
• Monoisotopic Mass: 257.964 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