CAS 898790-86-8

3-Iodo-ε-oxobenzenehexanoic acid

Description:

3-Iodo-ε-oxobenzenehexanoic acid, identified by its CAS number 898790-86-8, is a chemical compound that features a benzene ring substituted with an iodine atom and a hexanoic acid chain. This compound is characterized by its unique structure, which includes a carbonyl group (ketone) adjacent to the benzene ring, contributing to its reactivity and potential applications in organic synthesis. The presence of the iodine atom enhances its electrophilic properties, making it useful in various chemical reactions, including nucleophilic substitutions. Additionally, the hexanoic acid moiety provides hydrophobic characteristics, which may influence its solubility and interaction with biological systems. This compound may be of interest in medicinal chemistry and materials science due to its potential as a building block for more complex molecules. However, specific safety and handling guidelines should be followed, as with any chemical substance, to mitigate risks associated with its use.

Formula: C₁₂H₁₃IO₃

InChI: InChI=1S/C12H13IO3/c13-10-5-3-4-9(8-10)11(14)6-1-2-7-12(15)16/h3-5,8H,1-2,6-7H2,(H,15,16)

InChI key: InChIKey=WYUJKKRJIGVNEB-UHFFFAOYSA-N

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

Synonyms:

• Benzenehexanoic acid, 3-iodo-ε-oxo-
• 3-Iodo-ε-oxobenzenehexanoic acid