2-Methylbenzyl thiocyanate

Base Information

• Chemical Name: 2-Methylbenzyl thiocyanate
• CAS No.: 85728-62-7
• Molecular Formula: C9H9NS
• Molecular Weight: 163.243
• DSSTox Substance ID: DTXSID40372970
• Wikidata: Q82161013
• Mol file: 85728-62-7.mol

Synonyms:2-Methylbenzyl thiocyanate;85728-62-7;(2-methylphenyl)methyl thiocyanate;1-Methyl-2-(thiocyanatomethyl)benzene;{[(2-methylphenyl)methyl]sulfanyl}carbonitrile;SCHEMBL6244378;DTXSID40372970;AKOS004907980

Chemical Property of 2-Methylbenzyl thiocyanate

Chemical Property:

• PSA: 49.09000
• LogP: 2.70928
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 163.04557046
• Heavy Atom Count: 11
• Complexity: 158

Purity/Quality:

98%min ^*data from raw suppliers

2-Methylbenzyl thiocyanate 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1CSC#N

Technology Process of 2-Methylbenzyl thiocyanate

There total 14 articles about 2-Methylbenzyl thiocyanate 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: 98.0%

potassium thioacyanate (333-20-0) + 2-methylbenzyl bromide (89-92-9) → 1-thiocyanatomethyl-2-methylbenzene (85728-62-7)

Guidance literature:

With N-benzyl-N,N,N-triethylammonium chloride; In para-xylene; water; at 95 - 100 ℃; for 5h;

DOI:10.1016/j.tet.2010.11.104

Reference yield: 95.0%

potassium thioacyanate (333-20-0) + 1-chloromethyl-2-methylbenzene (552-45-4) → 1-thiocyanatomethyl-2-methylbenzene (85728-62-7)

Guidance literature:

With silica gel; at 30 ℃; for 12h;

DOI:10.1055/s-1983-30256

Reference yield: 92.0%

o-xylene (95-47-6) + N-selenocyanatosaccharin → 1-thiocyanatomethyl-2-methylbenzene (85728-62-7)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); In benzene; at 80 ℃; for 4h;

DOI:10.1039/d1cc04302a

upstream raw materials:

bromocyane

(2?methylbenzyl)benzyl sulfide

potassium thioacyanate

1-chloromethyl-2-methylbenzene

Downstream raw materials:

1,4-dimethyl-2-(2-methylbenzyl)benzene

bis(2-methylbenzyl) disulfide