CAS 730971-37-6

Methyl 4-chloro-3-isocyanobenzoate

Description:

Methyl 4-chloro-3-isocyanobenzoate is an organic compound characterized by its functional groups, including an isocyanate and an ester. It features a benzene ring substituted with a chlorine atom and an isocyanate group, which contributes to its reactivity and potential applications in organic synthesis. The presence of the methyl ester group enhances its solubility in organic solvents, making it useful in various chemical reactions. This compound is typically used in the synthesis of pharmaceuticals and agrochemicals due to its ability to participate in nucleophilic addition reactions. Additionally, the isocyanate functionality allows for the formation of ureas and other derivatives, expanding its utility in chemical synthesis. Safety considerations are important when handling this compound, as isocyanates can be hazardous, requiring appropriate protective measures. Overall, Methyl 4-chloro-3-isocyanobenzoate is a versatile intermediate in organic chemistry with significant implications in research and industrial applications.

Formula: C₉H₆ClNO₂

InChI: InChI=1S/C9H6ClNO2/c1-11-8-5-6(9(12)13-2)3-4-7(8)10/h3-5H,2H3

InChI key: InChIKey=CLBCJFDAXHTAIV-UHFFFAOYSA-N

SMILES: C(OC)(=O)C1=CC([N+]#[C-])=C(Cl)C=C1

Synonyms:

• Methyl 4-chloro-3-isocyanobenzoate
• Benzoic acid, 4-chloro-3-isocyano-, methyl ester