3,4,5-Tribromosalicylanilide , CAS No.24556-65-8

CAS: 24556-65-8 Cat. No.: T959467 Molecular Weight: 449.920 EC Number: 246-311-7

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NC(=O)C2=CC(=C(C(=C2O)Br)Br)Br
• IUPAC Name: 3,4,5-tribromo-2-hydroxy-N-phenylbenzamide
• InChIKey: WLYIIDKKPCXCLS-UHFFFAOYSA-N
• INCHI: 1S/C13H8Br3NO2/c14-9-6-8(12(18)11(16)10(9)15)13(19)17-7-4-2-1-3-5-7/h1-6,18H,(H,17,19)
• Molecular Weight: 449.920

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Salicylamides 3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzamides P-bromophenols Benzoyl derivatives O-bromophenols M-bromophenols Bromobenzenes Aryl bromides Vinylogous acids Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Salicylic acid or derivatives - Salicylamide - Benzamide - Benzoic acid or derivatives - 3-halophenol - 2-halophenol - Benzoyl - 3-bromophenol - 2-bromophenol - 4-halophenol - 4-bromophenol - Phenol - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Vinylogous acid - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organobromide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 449.920 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 448.808 Da
• Monoisotopic Mass: 446.811 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 323.000
• 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