4-(Cyanomethyl)phenyl 4-methylbenzene-1-sulfonate

Base Information

• Chemical Name: 4-(Cyanomethyl)phenyl 4-methylbenzene-1-sulfonate
• CAS No.: 175135-39-4
• Molecular Formula: C₁₅H₁₃NO₃S
• Molecular Weight: 287.339
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID10379158
• Nikkaji Number: J2.388.129B
• Wikidata: Q82168838
• Mol file: 175135-39-4.mol

Synonyms:175135-39-4;4-(cyanomethyl)phenyl 4-methylbenzene-1-sulfonate;[4-(cyanomethyl)phenyl] 4-methylbenzenesulfonate;Benzeneacetonitrile, 4-[[(4-methylphenyl)sulfonyl]oxy]-;HMS546C09;Maybridge1_001637;4-(cyanomethyl)phenyl 4-methylbenzenesulfonate;SCHEMBL2236246;DTXSID10379158;BTB 07096;MFCD00067750;AKOS015912305;FT-0616735;EN300-7131532;A811730;4-Methylbenzenesulfonic acid 4-(cyanomethyl)phenyl ester;4-methylbenzenesulfonic acid [4-(cyanomethyl)phenyl] ester

Chemical Property of 4-(Cyanomethyl)phenyl 4-methylbenzene-1-sulfonate

Chemical Property:

• Vapor Pressure: 3.12E-09mmHg at 25°C
• Boiling Point: 476.2oC at 760 mmHg
• Flash Point: 241.8oC
• PSA: 75.54000
• Density: 1.273g/cm3
• LogP: 3.90958
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 287.06161445
• Heavy Atom Count: 20
• Complexity: 443

Purity/Quality:

97% ^*data from raw suppliers

4-(CYANOMETHYL)PHENYL 4-METHYLBENZENE-1-SULFONATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)CC#N

Technology Process of 4-(Cyanomethyl)phenyl 4-methylbenzene-1-sulfonate

There total 2 articles about 4-(Cyanomethyl)phenyl 4-methylbenzene-1-sulfonate 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: 99.0%

4-cyanomethylphenol (14191-95-8) + p-toluenesulfonyl fluoride (455-16-3) → 4-(cyanomethyl)phenyl 4-methylbenzenesulfonate (175135-39-4)

Guidance literature:

With N,N,N′,N′-tetramethyl-N″-tert-butylguanidine; 1,1,1,3,3,3-hexamethyl-disilazane; In acetonitrile; at 20 ℃; for 0.0833333h;

DOI:10.1002/anie.202112375

Reference yield: 88.0%

4-chlorophenyl p-toluenesulfonate (599-89-3) + sodium cyanoacetate (1071-36-9) → 4-(cyanomethyl)phenyl 4-methylbenzenesulfonate (175135-39-4)

Guidance literature:

With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; bis(η3-allyl-μ-chloropalladium(II)); In 1,3,5-trimethyl-benzene; at 20 - 140 ℃; for 5.16667h; chemoselective reaction; Inert atmosphere; Sealed tube;

DOI:10.1002/anie.201006763

upstream raw materials:

4-chlorophenyl p-toluenesulfonate

sodium cyanoacetate

4-cyanomethylphenol

p-toluenesulfonyl fluoride