3-(2-Bromophenyl)propanamide , CAS No.55223-26-2

CAS: 55223-26-2 Cat. No.: B1281317 Fórmula: C₉H₁₀BrNO Peso molecular: 228.09 Número CE: 863-130-4

Storage

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Shipped In

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Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

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Nomes e identificadores

• Sorrisos canónicos: C1=CC=C(C(=C1)CCC(=O)N)Br
• IUPAC Name: 3-(2-bromophenyl)propanamide
• InChIKey: WDUFAWGXYGBILA-UHFFFAOYSA-N
• INCHI: 1S/C9H10BrNO/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H2,11,12)
• Peso molecular: 228.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Fatty amides Aryl bromides Primary carboxylic acid amides Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl bromide - Aryl halide - Fatty acyl - Fatty amide - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Organic nitrogen compound - Organobromide - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• 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

Propriedades químicas e físicas

• Peso molecular: 228.090 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 226.995 Da
• Monoisotopic Mass: 226.995 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 161.000
• 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