5-Bromo-3-hydroxy-2-methylbenzoic acid - ≥97% , CAS No.1442643-22-2

CAS: 1442643-22-2 Cat. No.: B993429 Fórmula: C₈H₇BrO₃ Peso molecular: 231.040

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

CC1=C(C=C(C=C1O)Br)C(=O)O

IUPAC Name

5-bromo-3-hydroxy-2-methylbenzoic acid

InChIKey

YYQFFQBAZQFKQK-UHFFFAOYSA-N

INCHI

1S/C8H7BrO3/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3,10H,1H3,(H,11,12)

Peso molecular

231.040

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: 3-halobenzoic acids Halobenzoic acids Benzoic acids M-bromophenols Ortho cresols Benzoyl derivatives Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Toluenes 1-hydroxy-4-unsubstituted benzenoids Aryl bromides Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzoic acid - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - O-cresol - Benzoyl - 3-bromophenol - 3-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Bromobenzene - Halobenzene - 1-hydroxy-4-unsubstituted benzenoid - Aryl halide - Aryl bromide - Carboxylic acid derivative - Carboxylic acid - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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: 231.040 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 229.958 Da
• Monoisotopic Mass: 229.958 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 183.000
• 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