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CAS 3125-66-4

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Benzoic acid, 3-isothiocyanato-, methyl ester

Description:
Benzoic acid, 3-isothiocyanato-, methyl ester, with the CAS number 3125-66-4, is an organic compound characterized by the presence of a benzoic acid moiety modified with an isothiocyanate group and a methyl ester functional group. This compound typically appears as a colorless to pale yellow liquid or solid, depending on its purity and specific conditions. It is known for its reactivity due to the isothiocyanate functional group, which can participate in various chemical reactions, including nucleophilic additions and cycloadditions. The methyl ester portion contributes to its solubility in organic solvents and can influence its biological activity. Benzoic acid derivatives are often studied for their potential applications in pharmaceuticals, agrochemicals, and as intermediates in organic synthesis. Additionally, the presence of the isothiocyanate group may impart unique properties, such as antimicrobial or anticancer activities, making this compound of interest in medicinal chemistry and research. Safety data should be consulted, as isothiocyanates can be irritants and may pose health risks.
Formula:C9H7NO2S
InChI:InChI=1S/C9H7NO2S/c1-12-9(11)7-3-2-4-8(5-7)10-6-13/h2-5H,1H3
InChI key:InChIKey=NQXFZEJJHPUMMF-UHFFFAOYSA-N
SMILES:C(OC)(=O)C1=CC(N=C=S)=CC=C1
Synonyms:
  • 3-Isothiocyanatobenzoic acid methyl ester
  • 3-Methoxycarbonylphenylisothiocyanate
  • Benzoic acid, 3-isothiocyanato-, methyl ester
  • Benzoic acid, m-isothiocyanato-, methyl ester
  • Methyl 3-isothiocyanatobenzoate
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