5-Bromo-N-butyl-2-chlorobenzamide - ≥98% , CAS No.1184623-42-4

CAS: 1184623-42-4 Cat. No.: B1345304 Peso molecular: 290.58

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCCCNC(=O)C1=C(C=CC(=C1)Br)Cl
• IUPAC Name: 5-bromo-N-butyl-2-chlorobenzamide
• InChIKey: ZZAQYLFNWXPSAG-UHFFFAOYSA-N
• INCHI: 1S/C11H13BrClNO/c1-2-3-6-14-11(15)9-7-8(12)4-5-10(9)13/h4-5,7H,2-3,6H2,1H3,(H,14,15)
• Peso molecular: 290.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Chlorobenzenes Bromobenzenes Aryl chlorides Aryl bromides Vinylogous halides Secondary carboxylic acid amides Organooxygen compounds Organonitrogen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzamide - Benzoyl - Bromobenzene - Chlorobenzene - Halobenzene - Aryl halide - Aryl bromide - Aryl chloride - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organooxygen compound - Organohalogen compound - Organobromide - Organochloride - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the 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

Propiedades químicas y físicas

• Peso molecular: 290.580 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 288.987 Da
• Monoisotopic Mass: 288.987 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 213.000
• 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