1000577-91-2

Basic information

• Product Name: 2-Bromo-4-cyanophenylisothiocyanate
• Synonyms: 2-Bromo-4-cyanophenylisothiocyanate;3-BroMo-4-Isothiocyanato-Benzonitrile
• CAS NO: 1000577-91-2
• Molecular Formula: C₈H₃BrN₂S
• Molecular Weight: 239.09182
• Mol File: 1000577-91-2.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 350.6±32.0 °C(Predicted)
• Appearance: /
• Density: 1.53±0.1 g/cm3(Predicted)
• CAS DataBase Reference: 2-Bromo-4-cyanophenylisothiocyanate(CAS DataBase Reference)
• NIST Chemistry Reference: 2-Bromo-4-cyanophenylisothiocyanate(1000577-91-2)
• EPA Substance Registry System: 2-Bromo-4-cyanophenylisothiocyanate(1000577-91-2)

Safety Data

• Hazardous Substances Data: 1000577-91-2(Hazardous Substances Data)

Usage

General Description

2-Bromo-4-cyanophenylisothiocyanate is a chemical compound with the molecular formula C8H3BrN2S. It is a substituted phenylisothiocyanate, containing a bromine and a cyano group. 2-Bromo-4-cyanophenylisothiocyanate is commonly used as a reagent in organic synthesis for the modification of proteins and peptides. It has also been employed in the development of pharmaceuticals and agrochemicals. Due to its reactive nature, it is important to handle 2-Bromo-4-cyanophenylisothiocyanate with caution and under appropriate safety measures.

InChI:InChI=1S/C8H3BrN2S/c9-7-3-6(4-10)1-2-8(7)11-5-12/h1-3H

Upstream product

• 2719-32-6 4-isothiocyanatobenzonitrile 

Relevant articles and documents

Isothiocyanate-Directed Ortho-Selective Halogenation of Arenes via C–H Functionalization

Abstract: Ortho-selective halogenation of arenes via C–H functionalization has been described under mild reaction conditions. In this reaction Cu(II)X2 was used as a halide source. It is a simple, general and efficient method for the synthesis of 2-halo aromatic isothiocyanates. All the reactions are carried out under optimized reaction conditions to provide their respective desired products in good to high yield. Graphical Abstract: We have developed a general, simple and efficient method for the synthesis of 2-halo arylisothiocyanates from isothiocyanates through ortho-selective halogenation under mild reaction conditions. Cu(II)X2 was used as a halide source for this methodology. All the reactions are carried out under optimized reaction conditions to provide their respective desired products in good to high yield. [Figure not available: see fulltext.].