81431-98-3

Basic information

• Product Name: 2-CYANOPHENYL ISOTHIOCYANATE
• Synonyms: 2-Isothiocyanatobenzonitrile;2-CYANOPHENYL ISOTHIOCYANATE;2-Cyanophenyl isothiocyate, 98%
• CAS NO: 81431-98-3
• Molecular Formula: C₈H₄N₂S
• Molecular Weight: 160.2
• Mol File: 81431-98-3.mol
• Article Data: 10

Chemical Properties

• Melting Point: 119 °C
• Boiling Point: 325.5 °C at 760mmHg
• Flash Point: 150.7 °C
• Appearance: /
• Density: 1.12 g/cm³
• Vapor Pressure: 0.000229mmHg at 25°C
• Refractive Index: 1.604
• Storage Temp.: Keep Cold
• CAS DataBase Reference: 2-CYANOPHENYL ISOTHIOCYANATE(CAS DataBase Reference)
• NIST Chemistry Reference: 2-CYANOPHENYL ISOTHIOCYANATE(81431-98-3)
• EPA Substance Registry System: 2-CYANOPHENYL ISOTHIOCYANATE(81431-98-3)

Safety Data

• Hazard Codes: T
• Statements: 20/21/22-36/37/38-43
• Safety Statements: 26-36/37/39-36/37
• RIDADR: 2811
• HazardClass: KEEP COLD, LACHRYMATOR, TOXIC
• Hazardous Substances Data: 81431-98-3(Hazardous Substances Data)

Usage

General Description

2-Cyanophenyl isothiocyanate is a chemical compound with the molecular formula C8H4N2S. It is categorized under the class of organic compounds known as aryl isothiocyanates, which are organosulfur compounds with the general structure R-N=C=S (R is an organic group). These compounds have an isocyanate group bonded to an aryl group. 2-Cyanophenyl isothiocyanate is used within the chemical and pharmaceutical industries, often serving as an intermediate in the synthesis of other chemical substances. Its potential health effects and hazardous nature are factors considered in its handling and storage.

InChI:InChI=1/C8H4N2S/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H

Upstream product

• 1885-29-6 anthranilic acid nitrile 
• 53902-59-3 N-(2-cyanophenyl)formamide 
• 463-71-8 thiophosgene 
• 164729-64-0 N-(2-cyanophenyl)chloromethanoimidoyl chloride 
• 174969-51-8 N-(2-cyanophenyl)cyanothioformamide 
• 65343-08-0 4-chloro-5-(2-cyanophenylimino)-5H-1,2,3-dithiazole 

Downstream Products

• 374567-27-8 N-(2-cyanophenyl)-N'-[2-(methylsulfanyl)phenyl]thiourea 
• 258350-62-8 2-methyl-5-thioxo-5,6-dihydro-1,2,4-triazolo[1,5-c]quinazoline 
• 164729-64-0 N-(2-cyanophenyl)chloromethanoimidoyl chloride 

Relevant articles and documents

α-(Aryithio)imidoyl Radicals: [3 + 2] Radical Annulation of Aryl Isothiocyanates with 2-Cyano-Substituted Aryl Radicals

A novel cascade radical reaction is described involving aryl isothiocyanates and 2-cyanoaryl radicals. The mechanism entails the formation of an α-(arylthio)imidoyl radical, a 5-exo-dig cyclization onto a cyano group, and a final 6-membered ring closure o

In situ generation and trapping of thioimidates: An intermolecular tandem reaction to 4-acylimino-4H-3,1-benzothiazines

The proton-catalyzed transformation of 2-thioureidobenzonitriles to 4-acylimino-4H-3,1-benzothiazines was accomplished by treatment with carboxylic anhydrides, acid chlorides or alkyl chloroformates. The reaction involves a cyclization to 4-imino-3,1-benz

The synthesis of 2-cyano-cyanothioformanilides from 2-(4-Chloro-5H-1,2,3- dithiazol-5-ylideneamino)benzonitriles using DBU

A series of 2-(4-chloro-5H-1,2,3-dithiazol-5-ylideneamino) benzonitriles were prepared from the reaction of 4,5-dichloro-1,2,3-dithiazolium chloride (Appel salt) and the corresponding anthranilonitriles. Reaction of the 1,2,3-dithiazolimines with DBU (3 e