CAS 730971-38-7

Methyl 3-isocyano-2-methylbenzoate

Description:

Methyl 3-isocyano-2-methylbenzoate, identified by its CAS number 730971-38-7, is an organic compound characterized by the presence of both an isocyanate functional group and an ester group. This compound features a methyl group attached to a benzoate structure, which contributes to its aromatic properties. The isocyanate group (-N=C=O) is known for its reactivity, particularly in forming ureas and carbamates through nucleophilic addition reactions. Methyl 3-isocyano-2-methylbenzoate is typically a colorless to pale yellow liquid or solid, depending on its purity and specific conditions. It is soluble in organic solvents, making it useful in various chemical syntheses and applications, including in the production of pharmaceuticals and agrochemicals. The compound's reactivity and functional groups make it a valuable intermediate in organic synthesis, particularly in the development of more complex molecules. Safety precautions should be observed when handling this compound due to the potential hazards associated with isocyanates, including respiratory irritation and sensitization.

Formula: C₁₀H₉NO₂

InChI: InChI=1S/C10H9NO2/c1-7-8(10(12)13-3)5-4-6-9(7)11-2/h4-6H,1,3H3

InChI key: InChIKey=BSNOXLXFUKLNRW-UHFFFAOYSA-N

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

Synonyms:

• Methyl 3-isocyano-2-methylbenzoate
• Benzoic acid, 3-isocyano-2-methyl-, methyl ester