3'-Acetamido-2-bromoacetophenone , CAS No.30095-56-8

CAS: 30095-56-8 Cat. No.: A1354459 Peso molecular: 256.1

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC(=O)NC1=CC=CC(=C1)C(=O)CBr
• IUPAC Name: N-[3-(2-bromoacetyl)phenyl]acetamide
• InChIKey: IBMUCSJKSQYUIB-UHFFFAOYSA-N
• INCHI: 1S/C10H10BrNO2/c1-7(13)12-9-4-2-3-8(5-9)10(14)6-11/h2-5H,6H2,1H3,(H,12,13)
• Peso molecular: 256.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetanilides N-acetylarylamines Benzoyl derivatives Aryl alkyl ketones Alpha-haloketones Acetamides Secondary carboxylic acid amides Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetanilide - Anilide - N-acetylarylamine - Benzoyl - N-arylamide - Aryl alkyl ketone - Benzenoid - Monocyclic benzene moiety - Acetamide - Alpha-haloketone - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Alkyl halide - Organonitrogen compound - Organobromide - Organohalogen compound - Alkyl bromide - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 256.100 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 254.989 Da
• Monoisotopic Mass: 254.989 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 230.000
• 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