CAS 1027513-55-8: Ethyl 2-fluoro-5-isothiocyanatobenzoate

Description: Ethyl 2-fluoro-5-isothiocyanatobenzoate is a chemical compound characterized by its unique functional groups and structure. It features an ethyl ester group, a fluorine atom, and an isothiocyanate moiety attached to a benzoate framework. This compound is typically a colorless to pale yellow liquid or solid, depending on its purity and specific conditions. It is known for its reactivity, particularly due to the presence of the isothiocyanate group, which can participate in nucleophilic reactions and is often utilized in organic synthesis and medicinal chemistry. The fluorine atom enhances the compound's lipophilicity and can influence its biological activity. Ethyl 2-fluoro-5-isothiocyanatobenzoate may also exhibit specific properties such as solubility in organic solvents and potential applications in agrochemicals or pharmaceuticals. As with many isothiocyanates, it may possess biological activity, including antimicrobial or anticancer properties, making it of interest in various research fields. Proper handling and safety measures are essential due to its reactive nature and potential toxicity.

Formula: C₁₀H₈FNO₂S

InChI: InChI=1S/C10H8FNO2S/c1-2-14-10(13)8-5-7(12-6-15)3-4-9(8)11/h3-5H,2H2,1H3

InChI key: InChIKey=SXGDSVLEAUARBP-UHFFFAOYSA-N

SMILES: O=C(OCC)C1=CC(N=C=S)=CC=C1F

Synonyms:

• Benzoic acid, 2-fluoro-5-isothiocyanato-, ethyl ester
• Ethyl 2-fluoro-5-isothiocyanatobenzoate

3-Ethoxycarbonyl-4-fluorophenylisothiocyanate

CAS: 1027513-55-8

• Purity: 95.0%
• Color and Shape: Solid
• Molecular weight: 225.24000549316406