CAS 1261862-00-3

3-Fluoro-5-isocyanatobenzonitrile

Description:

3-Fluoro-5-isocyanatobenzonitrile is an organic compound characterized by the presence of a fluorine atom, an isocyanate group, and a nitrile group attached to a benzene ring. The molecular structure features a benzene core with a fluorine substituent at the meta position (3-position) and an isocyanate group (-N=C=O) at the para position (5-position) relative to the nitrile group (-C≡N). This compound is typically a solid at room temperature and may exhibit moderate to high reactivity due to the presence of the isocyanate functional group, which is known for its ability to react with nucleophiles. It may also possess unique physical properties such as solubility in organic solvents and potential applications in the synthesis of pharmaceuticals or agrochemicals. Safety precautions should be taken when handling this compound, as isocyanates can be toxic and irritant. Overall, 3-Fluoro-5-isocyanatobenzonitrile is a specialized chemical with potential utility in various chemical synthesis processes.

Formula: C₈H₃FN₂O

InChI: InChI=1S/C8H3FN2O/c9-7-1-6(4-10)2-8(3-7)11-5-12/h1-3H

InChI key: InChIKey=YLWIAUFSIWBQHU-UHFFFAOYSA-N

SMILES: N(=C=O)C1=CC(C#N)=CC(F)=C1

Synonyms:

• 3-Fluoro-5-isocyanatobenzonitrile
• Benzonitrile, 3-fluoro-5-isocyanato-