CAS 1261779-37-6

1-Chloro-3-isocyanato-2-nitrobenzene

Description:

1-Chloro-3-isocyanato-2-nitrobenzene is an organic compound characterized by the presence of a chloro group, an isocyanate functional group, and a nitro group attached to a benzene ring. Its molecular structure features a chlorine atom at the 1-position, a nitro group at the 2-position, and an isocyanate group at the 3-position of the benzene ring, contributing to its reactivity and potential applications in organic synthesis. This compound is typically a solid at room temperature and may exhibit moderate to high toxicity, necessitating careful handling and appropriate safety measures. It is often used in the synthesis of various chemical intermediates and may serve as a building block in the production of pharmaceuticals or agrochemicals. The presence of both the nitro and isocyanate groups suggests that it may participate in electrophilic aromatic substitution reactions and nucleophilic addition reactions, making it a versatile compound in synthetic organic chemistry. As with many halogenated and functionalized aromatic compounds, it may also pose environmental and health risks, warranting thorough risk assessments in its use.

Formula: C₇H₃ClN₂O₃

InChI: InChI=1S/C7H3ClN2O3/c8-5-2-1-3-6(9-4-11)7(5)10(12)13/h1-3H

InChI key: InChIKey=CZDYBUYDMIOUCN-UHFFFAOYSA-N

SMILES: N(=O)(=O)C1=C(N=C=O)C=CC=C1Cl

Synonyms:

• Benzene, 1-chloro-3-isocyanato-2-nitro-
• 1-Chloro-3-isocyanato-2-nitrobenzene