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CAS 13288-86-3

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Benzoic acid, 3-(cyanomethyl)-, ethyl ester

Description:
Benzoic acid, 3-(cyanomethyl)-, ethyl ester, with the CAS number 13288-86-3, is an organic compound characterized by its ester functional group, which is formed from benzoic acid and ethyl alcohol. This compound features a benzoic acid moiety with a cyanomethyl group at the meta position, contributing to its unique chemical properties. It is typically a colorless to pale yellow liquid with a characteristic odor. The presence of the cyano group introduces polarity, enhancing its solubility in polar solvents while maintaining some hydrophobic characteristics due to the aromatic ring. This compound may exhibit moderate toxicity and should be handled with care. It is used in various applications, including as an intermediate in organic synthesis and potentially in the production of pharmaceuticals or agrochemicals. Its reactivity can be influenced by the functional groups present, making it a versatile compound in chemical reactions, particularly in nucleophilic substitutions and condensation reactions. Proper safety measures should be observed when working with this substance due to its potential health hazards.
Formula:C11H11NO2
InChI:InChI=1S/C11H11NO2/c1-2-14-11(13)10-5-3-4-9(8-10)6-7-12/h3-5,8H,2,6H2,1H3
InChI key:InChIKey=QGWJUDWWDUECLY-UHFFFAOYSA-N
SMILES:C(OCC)(=O)C1=CC(CC#N)=CC=C1
Synonyms:
  • Ethyl 3-cyanomethylbenzoate
  • Benzoic acid, 3-(cyanomethyl)-, ethyl ester
  • m-Toluic acid, α-cyano-, ethyl ester
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