4314-19-6

Basic information

• Product Name: BIS(1-BENZOTRIAZOLYL)METHANETHIONE 97
• Synonyms: BIS(1-BENZOTRIAZOLYL)METHANETHIONE 97;bis(1H-benzo[d][1,2,3]triazol-1-yl)Methanethione;1,1′-(Thiocarbonyl)bis-1H-benzotriazole;Bis(1-benzotriazolyl)methanethione 97%
• CAS NO: 4314-19-6
• Molecular Formula: C₁₃H₈N₆S
• Molecular Weight: 280.314
• Product Categories: C-C Bond Formation;Others;Synthetic Reagents
• Mol File: 4314-19-6.mol
• Article Data: 3

Chemical Properties

• Melting Point: 170-174 °C(lit.)
• Boiling Point: 509.1 °C at 760 mmHg
• Flash Point: 261.7 °C
• Appearance: /
• Density: 1.58 g/cm³
• Vapor Pressure: 1.75E-10mmHg at 25°C
• Refractive Index: 1.859
• Storage Temp.: 2-8°C
• CAS DataBase Reference: BIS(1-BENZOTRIAZOLYL)METHANETHIONE 97(CAS DataBase Reference)
• NIST Chemistry Reference: BIS(1-BENZOTRIAZOLYL)METHANETHIONE 97(4314-19-6)
• EPA Substance Registry System: BIS(1-BENZOTRIAZOLYL)METHANETHIONE 97(4314-19-6)

Safety Data

• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 26-36
• WGK Germany: 3
• Hazardous Substances Data: 4314-19-6(Hazardous Substances Data)

Usage

Uses

New Benzotriazole ReagentsReactant used as a thioacylating agentReactant involved in:Multicomponent heterocyclization reactionsSynthesis of substituted thiosemicarbazides and N-hydroxythioureasGuanylation of amines

InChI:InChI=1/C13H8N6S/c20-13(18-11-7-3-1-5-9(11)14-16-18)19-12-8-4-2-6-10(12)15-17-19/h1-8H

Upstream product

• 95-14-7 1,2,3-Benzotriazole 
• 463-71-8 thiophosgene 
• 43183-36-4 1-(trimethylsilyl)-1H-benzotriazole 

Downstream Products

• 18792-49-9 pyrrolidine-1-carbothioic acid phenylamide 
• 690634-08-3 benzotriazole-1-carbothioic acid [(furan-2-yl)methyl]amide 
• 1212-30-2 1,3-di-pyridin-2-yl-thiourea 
• 1005383-61-8 C₂₃H₂₈N₆O₃S 
• 1418874-31-3 6-O-(methyl 2,3,4-tri-O-benzyl-α-D-glucopyranoside)-1H-benzo[d][1,2,3]triazole-1-carbothioate 
• 1418874-44-8 methyl 6-O-(benzothiazol-2′-yl)-2,3,4-tri-O-benzyl-α-D-glucopyranoside 
• 1418874-32-4 7-O-(3-O-benzyl-5-benzylthio-5,6-dideoxy-1,2-O-isopropyledene-α-D-xylo-heptofuranuronose)-1H-benzo[d][1,2,3]triazole-1-carbothioate 
• 1418874-33-5 5-(1′H-benzo[1′,2′,3′]triazol-1′-yl)-3-O-benzyl-5-deoxy-1,2-O-isopropylidene-α-D-glucofuranose 
• 1418874-34-6 5-(2′H-benzo[1′,2′,3′]triazol-2′-yl)-3-O-benzyl-5-deoxy-1,2-O-isopropylidene-α-D-glucofuranose 
• 1418874-25-5 6-O-(3-O-benzyl-1,2-O-isopropylidine-α-D-xylofuranose)-1H-benzo[d][1,2,3]triazole-1-carbothioate 
• 1418874-38-0 5-O-(benzothiazol-2′-yl)-3-O-benzyl-1,2-O-isopropylidine-α-D-xylofuranose 
• 1418874-26-6 5-O-(3-O-benzyl-1,2-O-isopropylidine-α-D-ribofuranose)-1H-benzo[d][1,2,3]triazole-1-carbothioate 
• 1418874-39-1 5-O-(benzothiazol-2′-yl)-3-O-benzyl-1,2-O-isopropylidine-α-D-ribofuranose 
• 1418874-27-7 3-O-(5-O-benzyl-1,2-O-isopropylidine-α-D-xylofuranose)-1H-benzo[d][1,2,3]triazole-1-carbothioate 

Relevant articles and documents

Urea and thiourea based anion receptors in solution and on polymer supports

Herein we report the development of a new series of surface bound anion sensors exploiting the urea or thiourea motif capable of binding anions through hydrogen bonding interactions. The use of high resolution magic angle spinning 1H NMR allows the direct comparison of the anion binding properties of these receptors in solution versus those tethered to polymer resins. Some intramolecular hydrogen bonding and solvent effects were observed at the solution:surface interface however in general the anion binding properties of the polymer bound urea and thiourea receptors were maintained.

Trapping Reactive Intermediates by Mechanochemistry: Elusive Aryl N-Thiocarbamoylbenzotriazoles as Bench-Stable Reagents

Monitoring of mechanochemical thiocarbamoylation by in situ Raman spectroscopy revealed the formation of aryl N-thiocarbamoylbenzotriazoles, reactive intermediates deemed unisolable in solution. The first-time isolation and structural characterization of these elusive molecules demonstrates the ability of mechanochemistry to access otherwise unobtainable intermediates and offers a new range of masked isothiocyanate reagents.