13950-68-0

Basic information

• Product Name: 3-Phenylisothiazole-4-carbonitrile
• Synonyms: 3-Phenylisothiazole-4-carbonitrile;3-Phenyl-4-isothiazolecarbonitrile
• CAS NO: 13950-68-0
• Molecular Formula: C₁₀H₆N₂S
• Molecular Weight: 186.23304
• Mol File: 13950-68-0.mol
• Article Data: 1

Chemical Properties

• Melting Point: 54-55℃
• Boiling Point: 274.1℃
• Flash Point: 119.6℃
• Appearance: /
• Density: 1.30
• Storage Temp.: 2-8°C
• CAS DataBase Reference: 3-Phenylisothiazole-4-carbonitrile(CAS DataBase Reference)
• NIST Chemistry Reference: 3-Phenylisothiazole-4-carbonitrile(13950-68-0)
• EPA Substance Registry System: 3-Phenylisothiazole-4-carbonitrile(13950-68-0)

Safety Data

• Hazardous Substances Data: 13950-68-0(Hazardous Substances Data)

Usage

Synthesis Reference(s)

Journal of Heterocyclic Chemistry, 7, p. 871, 1970 DOI: 10.1002/jhet.5570070419

Upstream product

• 124413-20-3 3-amino-2-cyanothiocinnamaldehyde 
• 16187-90-9 β-imino-β-phenylpropionitrile 
• 10514-34-8 3-phenylisothiazole 
• 16187-91-0 3-phenyl-3-iminothiopropionamide 
• 16187-93-2 4-bromo-3-phenyl-isothiazol-5-ylamine 
• 14208-52-7 5-amino-3-phenylisothiazole 
• 60375-56-6 (E)-3-amino-3-phenylacrylonitrile 
• 1823-99-0 3-amino-3-phenylacrylonitrile 
• 68-12-2 N,N-dimethyl-formamide 
• 16187-94-3 4-bromo-3-phenyl-isothiazole 
• 544-92-3 copper(I) cyanide 

Downstream Products

• 13950-59-9 5-methyl-3-phenyl-isothiazole-4-carboxylic acid 
• 13950-64-6 3-(2-chloro-phenyl)-5-methyl-isothiazole-4-carbonitrile 
• 13950-60-2 3-(2-chloro-phenyl)-5-methyl-isothiazole-4-carboxylic acid 
• 19762-90-4 3-(4-bromo-phenyl)-5-methyl-isothiazole-4-carboxylic acid 
• 19762-78-8 5-methyl-3-(2,4,5-trichloro-phenyl)-isothiazole-4-carbonitrile 
• 19762-89-1 5-methyl-3-(2,4,5-trichloro-phenyl)-isothiazole-4-carboxylic acid 
• 19762-79-9 3-(4-bromo-phenyl)-5-methyl-isothiazole-4-carbonitrile 
• 16187-97-6 5-methyl-3-phenyl-isothiazole-4-carboxylic acid amide 
• 16188-01-5 3-(4-chloro-phenyl)-5-methyl-isothiazole-4-carbonitrile 
• 16188-02-6 3-(4-chloro-phenyl)-5-methyl-isothiazole-4-carboxylic acid 
• 16188-23-1 3-(2,4-dichloro-phenyl)-5-methyl-isothiazole-4-carbonitrile 
• 16188-24-2 3-(2,4-dichloro-phenyl)-5-methyl-isothiazole-4-carboxylic acid 
• 19762-81-3 3-(2-chloro-phenyl)-isothiazole-4-carbonitrile 
• 19762-83-5 3-(4-bromo-phenyl)-isothiazole-4-carbonitrile 

Relevant articles and documents

Synthesis of 2-llkoxycarbonyl enamino thioaldehydes and selenaldehydes (as Pentacarbonyltungsten(0) Complexes). Improved synthesis of simple and 2-cyano enamino thioaldehydes and some chemical reactions of these compounds

A series of stable 2-alkoxycarbonyl enamino thioaldehydes (2a-g) were synthesized by solvolysis of the Vilsmeier salts (1) with aqueous or methanolic sodium hydrogen sulphide. Three 2-alkoxycarbonyl enamino selenaldehydes were obtained as the pentacarbonyltungsten(o) complexes (7a-c). The 2-cyano and simple enamino thioaldehydes (3a-m) and (6a-j) (including some new homologues obtained by an improved synthetic method) are described. Some reactions of 2-cyano and 2-alkoxycarbonyl enamino thioaldehydes were examined e.g. oxidation with MCPBA to give the isothiazoles (8). The symmetrically tetrasubstituted pyridines (9) were produced by bimolecular cyclisation under acidic conditions: hydrolysis in acidic 95% aq. EtOH gave the enamino aldehydes (11) and aroylacetonitriles (12) together with (9). The imines (13) were formed in good yield on reaction with primary amines.