CAS 898767-19-6

3-Bromo-4-methyl-ε-oxobenzenehexanoic acid

Description:

3-Bromo-4-methyl-ε-oxobenzenehexanoic acid, identified by its CAS number 898767-19-6, is a chemical compound that features a bromine atom and a methyl group attached to a benzene ring, along with a hexanoic acid chain. This compound is characterized by its unique structure, which includes a carbonyl group (the ε-oxo functional group) that contributes to its reactivity and potential applications in organic synthesis. The presence of the bromine atom enhances its electrophilic properties, making it useful in various chemical reactions, such as nucleophilic substitutions. The hexanoic acid moiety provides hydrophobic characteristics, which can influence its solubility and interaction with biological systems. This compound may be of interest in medicinal chemistry and materials science due to its potential biological activity and utility in the development of new pharmaceuticals or agrochemicals. As with many brominated compounds, considerations regarding environmental impact and toxicity are important for its handling and application.

Formula: C₁₃H₁₅BrO₃

InChI: InChI=1S/C13H15BrO3/c1-9-6-7-10(8-11(9)14)12(15)4-2-3-5-13(16)17/h6-8H,2-5H2,1H3,(H,16,17)

InChI key: InChIKey=GDSZAEHWDVNMOC-UHFFFAOYSA-N

SMILES: C(CCCCC(O)=O)(=O)C1=CC(Br)=C(C)C=C1

Synonyms:

• Benzenehexanoic acid, 3-bromo-4-methyl-ε-oxo-
• 3-Bromo-4-methyl-ε-oxobenzenehexanoic acid