2-(3，5-Dibromo-4-hydroxyphenyl)acetic acid - ≥95% , CAS No.24744-58-9

CAS: 24744-58-9 Cat. No.: A697392 Molecular Weight: 309.94 PubChem CID: 325314

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1Br)O)Br)CC(=O)O
• IUPAC Name: 2-(3,5-dibromo-4-hydroxyphenyl)acetic acid
• InChIKey: WZHLZXHHXUHDDU-UHFFFAOYSA-N
• INCHI: 1S/C8H6Br2O3/c9-5-1-4(3-7(11)12)2-6(10)8(5)13/h1-2,13H,3H2,(H,11,12)
• Isomeric SMILES: C1=C(C=C(C(=C1Br)O)Br)CC(=O)O
• PubChem CID: 325314
• Molecular Weight: 309.94

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Bromophenols
          • Level6 O-bromophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Bromophenols
• Direct Parent: O-bromophenols
• Alternative Parents: Bromobenzenes Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-bromophenol - Bromobenzene - Halobenzene - Aryl bromide - Monocyclic benzene moiety - Aryl halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-bromophenols. These are bromophenols carrying a iodine at the C2 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: 309.940 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 309.866 Da
• Monoisotopic Mass: 307.868 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• 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