CAS 1029634-31-8

1-(Isocyanomethyl)-4-(trifluoromethoxy)benzene

Description:

1-(Isocyanomethyl)-4-(trifluoromethoxy)benzene, identified by its CAS number 1029634-31-8, is an organic compound characterized by the presence of both isocyanomethyl and trifluoromethoxy functional groups attached to a benzene ring. The isocyanomethyl group (-N=C=O) is known for its reactivity, particularly in forming ureas and other derivatives, while the trifluoromethoxy group (-O-CF3) imparts unique electronic properties and enhances lipophilicity. This compound is likely to exhibit significant polar characteristics due to the electronegative fluorine atoms, which can influence its solubility and reactivity. Additionally, the presence of the aromatic benzene ring contributes to its stability and potential for undergoing electrophilic substitution reactions. Due to its functional groups, this compound may find applications in pharmaceuticals, agrochemicals, or materials science, particularly in the synthesis of more complex molecules. Safety and handling precautions should be observed, as isocyanates can be hazardous.

Formula: C₉H₆F₃NO

InChI: InChI=1S/C9H6F3NO/c1-13-6-7-2-4-8(5-3-7)14-9(10,11)12/h2-5H,6H2

InChI key: InChIKey=ZTTNVVDDNYFUHA-UHFFFAOYSA-N

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

Synonyms:

• 1-(Isocyanomethyl)-4-(trifluoromethoxy)benzene
• Benzene, 1-(isocyanomethyl)-4-(trifluoromethoxy)-