3-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)benzamide - ≥98% , CAS No.449170-35-8

CAS: 449170-35-8 Cat. No.: B938231 Peso molecular: 354.620

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1Cl)OC)NC(=O)C2=CC(=CC=C2)Br
• IUPAC Name: 3-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)benzamide
• InChIKey: VKCDCOBAGUHOCQ-UHFFFAOYSA-N
• INCHI: 1S/C15H13BrClNO2/c1-9-6-13(14(20-2)8-12(9)17)18-15(19)10-4-3-5-11(16)7-10/h3-8H,1-2H3,(H,18,19)
• Peso molecular: 354.620

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: 3-halobenzoic acids and derivatives Benzamides Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Toluenes Bromobenzenes Alkyl aryl ethers Chlorobenzenes Aryl bromides Aryl chlorides Secondary carboxylic acid amides Organobromides Organochlorides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Methoxyaniline - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Toluene - Alkyl aryl ether - Bromobenzene - Halobenzene - Chlorobenzene - Aryl bromide - Aryl chloride - Aryl halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Organohalogen compound - Organobromide - Organochloride - Organic nitrogen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 354.620 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 352.982 Da
• Monoisotopic Mass: 352.982 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 342.000
• 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