N-Benzyl-4-bromo-3-methylbenzamide - ≥97% , CAS No.1020252-76-9

CAS: 1020252-76-9 Cat. No.: N732743 Peso molecular: 304.18 PubChem CID: 46738729

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: CC1=C(C=CC(=C1)C(=O)NCC2=CC=CC=C2)Br
• IUPAC Name: N-benzyl-4-bromo-3-methylbenzamide
• InChIKey: HTUDBCRKTUDBSQ-UHFFFAOYSA-N
• INCHI: 1S/C15H14BrNO/c1-11-9-13(7-8-14(11)16)15(18)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,18)
• Isómeros SMILES: CC1=C(C=CC(=C1)C(=O)NCC2=CC=CC=C2)Br
• PubChem CID: 46738729
• Peso molecular: 304.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 N-benzylbenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: N-benzylbenzamides
• Alternative Parents: 4-halobenzoic acids and derivatives m-Toluamides Benzoyl derivatives Bromobenzenes Aryl bromides Secondary carboxylic acid amides Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-benzylbenzamide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - M-toluamide - Toluamide - Benzoyl - Bromobenzene - Toluene - Halobenzene - Aryl bromide - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl 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: 304.180 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 303.026 Da
• Monoisotopic Mass: 303.026 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 276.000
• 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