5-Bromovanillic acid - ≥95% , CAS No.6324-52-3

CAS: 6324-52-3 Cat. No.: B1065959 Fórmula: C₈H₇BrO₄ Peso molecular: 247.040 Número CE: 228-685-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: COC1=C(C(=CC(=C1)C(=O)O)Br)O
• IUPAC Name: 3-bromo-4-hydroxy-5-methoxybenzoic acid
• InChIKey: FGOVBTMEPVEFCJ-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,10H,1H3,(H,11,12)
• Peso molecular: 247.040

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 M-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: M-methoxybenzoic acids and derivatives
• Alternative Parents: 3-halobenzoic acids Methoxyphenols Hydroxybenzoic acid derivatives Halobenzoic acids Benzoic acids Phenoxy compounds O-bromophenols Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Bromobenzenes Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - Hydroxybenzoic acid - Methoxyphenol - 3-halobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - Benzoic acid - 2-halophenol - Phenoxy compound - Anisole - 2-bromophenol - Benzoyl - Phenol ether - Methoxybenzene - Halobenzene - Bromobenzene - Phenol - Alkyl aryl ether - Aryl bromide - Aryl halide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Organohalogen compound - Organobromide - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.
• 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

Propriedades químicas e físicas

• Peso molecular: 247.040 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 245.953 Da
• Monoisotopic Mass: 245.953 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 197.000
• 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