CAS 91456-36-9

1-Bromo-3-isocyanato-5-methylbenzene

Description:

1-Bromo-3-isocyanato-5-methylbenzene, with the CAS number 91456-36-9, is an organic compound characterized by the presence of both a bromine atom and an isocyanate functional group attached to a methyl-substituted benzene ring. This compound features a bromine atom at the 1-position, an isocyanate group at the 3-position, and a methyl group at the 5-position of the benzene ring, contributing to its unique reactivity and properties. It is typically a colorless to pale yellow liquid or solid, depending on the temperature and purity. The presence of the isocyanate group makes it highly reactive, particularly with nucleophiles, and it can participate in various chemical reactions, including polymerization and synthesis of other organic compounds. Additionally, the bromine substituent can enhance the compound's electrophilicity, making it useful in various synthetic applications. Due to its reactivity, handling precautions are necessary, as isocyanates can be hazardous to health.

Formula: C₈H₆BrNO

InChI: InChI=1S/C8H6BrNO/c1-6-2-7(9)4-8(3-6)10-5-11/h2-4H,1H3

InChI key: InChIKey=PPIJHBFOUYQRLT-UHFFFAOYSA-N

SMILES: N(=C=O)C1=CC(Br)=CC(C)=C1

Synonyms:

• Benzene, 1-bromo-3-isocyanato-5-methyl-
• 1-Bromo-3-isocyanato-5-methylbenzene