2-Acetoxy-5-bromobenzoic acid - ≥95% , CAS No.1503-53-3

CAS: 1503-53-3 Cat. No.: A694437 Molecular Weight: 259.05 PubChem CID: 73922

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=C(C=C(C=C1)Br)C(=O)O
• IUPAC Name: 2-acetyloxy-5-bromobenzoic acid
• InChIKey: VRJBEVQGJOSGOX-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)
• Isomeric SMILES: CC(=O)OC1=C(C=C(C=C1)Br)C(=O)O
• PubChem CID: 73922
• Molecular Weight: 259.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Acylsalicylic acids and derivatives
              • Level8 Acylsalicylic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives - Acylsalicylic acids and derivatives
• Direct Parent: Acylsalicylic acids
• Alternative Parents: Phenol esters Halobenzoic acids 3-halobenzoic acids Benzoic acids Phenoxy compounds Benzoyl derivatives Bromobenzenes Dicarboxylic acids and derivatives Aryl bromides Carboxylic acid esters Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylsalicylic acid - Phenol ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Phenoxy compound - Benzoyl - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organohalogen compound - Carbonyl group - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 259.050 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 257.953 Da
• Monoisotopic Mass: 257.953 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 241.000
• 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