5-Bromo-2-hydroxy-3-methoxybenzoic acid - ≥95% , CAS No.35090-76-7

CAS: 35090-76-7 Cat. No.: B727599 Molecular Weight: 247.05 PubChem CID: 13596081

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1O)C(=O)O)Br
• IUPAC Name: 5-bromo-2-hydroxy-3-methoxybenzoic acid
• InChIKey: VQCPZBYERTTWDS-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO4/c1-13-6-3-4(9)2-5(7(6)10)8(11)12/h2-3,10H,1H3,(H,11,12)
• Isomeric SMILES: COC1=CC(=CC(=C1O)C(=O)O)Br
• PubChem CID: 13596081
• Molecular Weight: 247.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class 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
• Class: 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: Salicylic acids 3-halobenzoic acids Methoxyphenols Halobenzoic acids Benzoic acids Phenoxy compounds P-bromophenols Methoxybenzenes Anisoles Benzoyl derivatives Alkyl aryl ethers Bromobenzenes Aryl bromides Vinylogous acids Carboxylic acids Hydrocarbon derivatives Organic oxides Organobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - Hydroxybenzoic acid - Methoxyphenol - Salicylic acid or derivatives - Salicylic acid - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid - 4-halophenol - Phenoxy compound - Anisole - Benzoyl - 4-bromophenol - Phenol ether - Methoxybenzene - Alkyl aryl ether - Bromobenzene - Phenol - Halobenzene - Aryl bromide - Aryl halide - Vinylogous acid - Ether - Carboxylic acid derivative - Carboxylic acid - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 247.040 g/mol
• XLogP3: 2.600
• 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