3,5-Dibromosalicylamide , CAS No.17892-25-0

CAS: 17892-25-0 Cat. No.: D1041069 Molecular Weight: 294.930 EC Number: 148-402-6

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1C(=O)N)O)Br)Br
• IUPAC Name: 3,5-dibromo-2-hydroxybenzamide
• InChIKey: UPLRPVGMEIBZLY-UHFFFAOYSA-N
• INCHI: 1S/C7H5Br2NO2/c8-3-1-4(7(10)12)6(11)5(9)2-3/h1-2,11H,(H2,10,12)
• Molecular Weight: 294.930

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Salicylamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylamides
• Alternative Parents: 3-halobenzoic acids and derivatives Benzamides P-bromophenols O-bromophenols Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous acids Primary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Salicylamide - Benzamide - 2-bromophenol - 2-halophenol - Benzoyl - 4-halophenol - 4-bromophenol - Bromobenzene - Halobenzene - Phenol - Aryl halide - Aryl bromide - Vinylogous acid - Carboxamide group - Primary carboxylic acid amide - 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 salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.
• 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: 294.930 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 294.867 Da
• Monoisotopic Mass: 292.869 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 188.000
• 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