Cyanomethyl p-toluenesulfonate

Base Information

• Chemical Name: Cyanomethyl p-toluenesulfonate
• CAS No.: 14562-04-0
• Molecular Formula: C9H9 N O3 S
• Molecular Weight: 211.241
• Hs Code.: 2926909090
• European Community (EC) Number: 238-604-3
• DSSTox Substance ID: DTXSID4065785
• Nikkaji Number: J241.310H
• Wikidata: Q72458629
• Mol file: 14562-04-0.mol

Synonyms:Cyanomethyl p-toluenesulfonate;14562-04-0;cyanomethyl 4-methylbenzenesulfonate;(Tosyloxy)acetonitrile;Acetonitrile, [[(4-methylphenyl)sulfonyl]oxy]-;EINECS 238-604-3;C9H9NO3S;Acetonitrile, (((4-methylphenyl)sulfonyl)oxy)-;Acetonitrile, 2-(((4-methylphenyl)sulfonyl)oxy)-;Acetonitrile, 2-[[(4-methylphenyl)sulfonyl]oxy]-;tosyloxyacetonitrile;2-{[(4-methylbenzene)sulfonyl]oxy}acetonitrile;cyanomethyl p-toluenesulphonate;SCHEMBL890871;DTXSID4065785;AMY3070;cyanomethyl4-methylbenzenesulfonate;MFCD00019827;AKOS004903201;AS-10201;toluene-4-sulfonic acid cyanomethyl ester;[[(4-methylphenyl)sulfonyl]oxy]acetonitrile;CS-0109520;FT-0656118;4-methylbenzenesulfonic acid cyanomethyl ester;A808398

Chemical Property of Cyanomethyl p-toluenesulfonate

Chemical Property:

• Appearance/Colour: Colorless and transparent liquid
• Vapor Pressure: 2.1E-06mmHg at 25°C
• Melting Point: 47 °C
• Boiling Point: 393.6 °C at 760 mmHg
• Flash Point: 191.9 °C
• PSA: 75.54000
• Density: 1.29 g/cm³
• LogP: 2.30468
• Storage Temp.: 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 211.03031432
• Heavy Atom Count: 14
• Complexity: 314

Purity/Quality:

98%Min ^*data from raw suppliers

CYANOMETHYL P-TOLUENESULFONATE Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC#N

Technology Process of Cyanomethyl p-toluenesulfonate

There total 3 articles about Cyanomethyl p-toluenesulfonate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

ethanedinitrile (460-19-5,25215-76-3) + p-toluenesulfonyl chloride (98-59-9) → toluene-4-sulfonic acid cyanomethyl ester (14562-04-0)

Guidance literature:

With sodium hydroxide; In 1,2-dimethoxyethane; water;

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + potassium cyanide (151-50-8) → toluene-4-sulfonic acid cyanomethyl ester (14562-04-0)

Guidance literature:

anschliessend mit Toluol-sulfonylchlorid-⁽⁴⁾;

Reference yield:

→ toluene-4-sulfonic acid cyanomethyl ester (14562-04-0)

Guidance literature:

p-Toluolsulfonylchlorid, Formalin, NaCN;

DOI:10.1246/bcsj.43.1572

upstream raw materials:

formaldehyd

potassium cyanide

ethanedinitrile

p-toluenesulfonyl chloride

Downstream raw materials:

dl-[(2-hydroxy-2-phenylethyl)amino]acetonitrile, hydrochloride

(2-isopropyl-4-methoxy-5-nitro-phenoxy)-acetonitrile

2-(2-isopropyl-4-methoxyphenoxy)acetonitrile

2-(2-nitrophenoxy)acetonitrile

Refernces