N-(3-bromophenyl)-3-oxobutanamide - ≥97% , CAS No.61579-06-4

CAS: 61579-06-4 Cat. No.: N1067146 Peso molecular: 256.1 Número EC: 806-132-2 PubChem CID: 285615

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)CC(=O)NC1=CC(=CC=C1)Br
• IUPAC Name: N-(3-bromophenyl)-3-oxobutanamide
• InChIKey: RSQFOIHPOUSQTO-UHFFFAOYSA-N
• INCHI: 1S/C10H10BrNO2/c1-7(13)5-10(14)12-9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3,(H,12,14)
• Isómeros SMILES: CC(=O)CC(=O)NC1=CC(=CC=C1)Br
• PubChem CID: 285615
• Peso molecular: 256.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Bromobenzenes Fatty amides Aryl bromides 1,3-dicarbonyl compounds Secondary carboxylic acid amides Ketones Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - N-arylamide - Halobenzene - Bromobenzene - Fatty acyl - 1,3-dicarbonyl compound - Fatty amide - Aryl halide - Aryl bromide - Secondary carboxylic acid amide - Ketone - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 2.700
• 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