2-Amino-5-bromo-3-chlorobenzoic acid - ≥97% , CAS No.58026-21-4

CAS: 58026-21-4 Cat. No.: A699199 Peso molecular: 250.48 Número EC: 816-264-2 PubChem CID: 827979

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C(=C1C(=O)O)N)Cl)Br
• IUPAC Name: 2-amino-5-bromo-3-chlorobenzoic acid
• InChIKey: WYPQWEYJRBPSKL-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrClNO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)
• Isómeros SMILES: C1=C(C=C(C(=C1C(=O)O)N)Cl)Br
• PubChem CID: 827979
• Peso molecular: 250.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: 3-halobenzoic acids Halobenzoic acids Benzoic acids Aniline and substituted anilines Benzoyl derivatives Bromobenzenes Chlorobenzenes Aryl bromides Aryl chlorides Vinylogous amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organobromides Organochlorides Primary amines Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - Aniline or substituted anilines - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Vinylogous amide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic oxide - Organohalogen compound - Organobromide - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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: 250.480 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 248.919 Da
• Monoisotopic Mass: 248.919 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• 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