CAS 898751-90-1

Ethyl 3,5-dichloro-ε-oxobenzenehexanoate

Description:

Ethyl 3,5-dichloro-ε-oxobenzenehexanoate, with the CAS number 898751-90-1, is a chemical compound characterized by its ester functional group, which is derived from the reaction of an alcohol (ethyl alcohol) and a carboxylic acid. This compound features a benzene ring substituted with two chlorine atoms at the 3 and 5 positions, contributing to its unique reactivity and potential biological activity. The presence of the ε-oxobenzene structure indicates a carbonyl group adjacent to the benzene ring, which can influence its chemical behavior, including reactivity in nucleophilic addition reactions. The hexanoate portion of the molecule suggests a six-carbon aliphatic chain, which can affect its solubility and lipophilicity. Overall, this compound may exhibit interesting properties for applications in pharmaceuticals, agrochemicals, or materials science, although specific applications would depend on further research into its biological activity and chemical stability. Safety and handling precautions should be observed due to the presence of chlorine substituents, which can impart toxicity.

Formula: C₁₄H₁₆Cl₂O₃

InChI: InChI=1S/C14H16Cl2O3/c1-2-19-14(18)6-4-3-5-13(17)10-7-11(15)9-12(16)8-10/h7-9H,2-6H2,1H3

InChI key: InChIKey=ASPUOOKPZNSWBN-UHFFFAOYSA-N

SMILES: C(CCCCC(OCC)=O)(=O)C1=CC(Cl)=CC(Cl)=C1

Synonyms:

• Benzenehexanoic acid, 3,5-dichloro-ε-oxo-, ethyl ester
• Ethyl 3,5-dichloro-ε-oxobenzenehexanoate