CAS 16588-77-5

1-Isocyanato-4-methoxy-2-(trifluoromethyl)benzene

Description:

1-Isocyanato-4-methoxy-2-(trifluoromethyl)benzene, with the CAS number 16588-77-5, is an organic compound characterized by the presence of an isocyanate functional group (-N=C=O) attached to a benzene ring that also features a methoxy group (-OCH3) and a trifluoromethyl group (-CF3). This compound typically exhibits a pale yellow to colorless appearance and is known for its reactivity, particularly due to the isocyanate group, which can readily participate in nucleophilic addition reactions. The trifluoromethyl group contributes to its lipophilicity and can influence the compound's electronic properties, making it useful in various chemical syntheses and applications, including in the production of polymers and pharmaceuticals. Additionally, the methoxy group can affect the compound's solubility and stability. Safety precautions are necessary when handling this substance, as isocyanates are known to be toxic and can cause respiratory irritation. Overall, this compound is of interest in both industrial and research settings due to its unique structural features and reactivity.

Formula: C₉H₆F₃NO₂

InChI: InChI=1S/C9H6F3NO2/c1-15-6-2-3-8(13-5-14)7(4-6)9(10,11)12/h2-4H,1H3

InChI key: InChIKey=FRAZMSPOJOFXHB-UHFFFAOYSA-N

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

Synonyms:

• Isocyanic acid, α,α,α-trifluoro-4-methoxy-o-tolyl ester
• 1-Isocyanato-4-methoxy-2-(trifluoromethyl)benzene
• Benzene, 1-isocyanato-4-methoxy-2-(trifluoromethyl)-