5-Bromo-2-(methylamino)benzamide - ≥97% , CAS No.22721-18-2

CAS: 22721-18-2 Cat. No.: B733878 Molecular Weight: 229.08 PubChem CID: 54758778

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CNC1=C(C=C(C=C1)Br)C(=O)N
• IUPAC Name: 5-bromo-2-(methylamino)benzamide
• InChIKey: MIPMEJPLAIPEIQ-UHFFFAOYSA-N
• INCHI: 1S/C8H9BrN2O/c1-11-7-3-2-5(9)4-6(7)8(10)12/h2-4,11H,1H3,(H2,10,12)
• Isomeric SMILES: CNC1=C(C=C(C=C1)Br)C(=O)N
• PubChem CID: 54758778
• Molecular Weight: 229.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Anthranilamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Anthranilamides
• Alternative Parents: 2-aminobenzamides 3-halobenzoic acids and derivatives Phenylalkylamines Aniline and substituted anilines Benzoyl derivatives Secondary alkylarylamines Bromobenzenes Aryl bromides Vinylogous amides Amino acids and derivatives Primary carboxylic acid amides Hydrocarbon derivatives Organobromides Organooxygen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzamide - Anthranilamide - Aminobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-aminobenzamide - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Bromobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl halide - Vinylogous amide - Primary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary amine - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Organohalogen compound - Organobromide - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-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

Chemical and Physical Properties

• Molecular Weight: 229.070 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 227.99 Da
• Monoisotopic Mass: 227.99 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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