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CAS 99960-09-5

:

ethyl 2-isothiocyanatobenzoate

Description:
Ethyl 2-isothiocyanatobenzoate, with the CAS number 99960-09-5, is an organic compound characterized by the presence of both an isothiocyanate functional group and an ester group. This compound features a benzene ring substituted with an ethyl ester and an isothiocyanate group, which contributes to its reactivity and potential biological activity. Ethyl 2-isothiocyanatobenzoate is typically a colorless to pale yellow liquid with a distinctive odor. It is soluble in organic solvents but has limited solubility in water due to its hydrophobic nature. The isothiocyanate group is known for its ability to react with nucleophiles, making this compound of interest in various chemical syntheses and potential applications in agrochemicals and pharmaceuticals. Additionally, compounds containing isothiocyanate groups are often studied for their biological activities, including antimicrobial and anticancer properties. Proper handling and storage are essential due to its reactive nature and potential health hazards associated with exposure.
Formula:C10H9NO2S
InChI:InChI=1/C10H9NO2S/c1-2-13-10(12)8-5-3-4-6-9(8)11-7-14/h3-6H,2H2,1H3
SMILES:CCOC(=O)c1ccccc1N=C=S
Synonyms:
  • 2-(Ethoxycarbonyl)phenyl isothiocyanate
  • 2-Isothiocyanatobenzoic acid ethyl ester
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