2-Thiocyanatocyclohexanone

Base Information

• Chemical Name: 2-Thiocyanatocyclohexanone
• CAS No.: 23839-33-0
• Molecular Formula: C7H9NOS
• Molecular Weight: 155.221
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID40563922
• Nikkaji Number: J914.130H
• Mol file: 23839-33-0.mol

Synonyms:2-thiocyanatocyclohexanone;2-Oxocyclohexyl thiocyanate;23839-33-0;SCHEMBL3458054;DTXSID40563922;AKOS006302979

Chemical Property of 2-Thiocyanatocyclohexanone

Chemical Property:

• PSA: 66.16000
• LogP: 1.71238
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 155.04048508
• Heavy Atom Count: 10
• Complexity: 181

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(=O)C(C1)SC#N

Technology Process of 2-Thiocyanatocyclohexanone

There total 9 articles about 2-Thiocyanatocyclohexanone 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%

2-bromocyclohexanone (1056477-06-5,822-85-5) + ammonium thiocyanate (1147550-11-5) → 2-thiocyanatocyclohexanone (23839-33-0)

Guidance literature:

ammonium thiocyanate; With montmorillonite K₁₀ clay; In acetone; at 20 ℃; for 0.666667h;

2-bromocyclohexanone; at 20 ℃; for 0.00833333h; Neat (no solvent); Grinding;

DOI:10.1016/j.tetlet.2012.01.113

Reference yield: 92.0%

ammonium thiocyanate (1147550-11-5) + cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 2-thiocyanatocyclohexanone (23839-33-0)

Guidance literature:

With pyridinium hydrobromide perbromide; In acetonitrile; at 0 - 20 ℃; for 0.5h; regioselective reaction;

DOI:10.1080/10426507.2011.616561

Reference yield: 91.0%

ammonium thiocyanate + cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 2-thiocyanatocyclohexanone (23839-33-0)

Guidance literature:

With Selectfluor; In acetonitrile; at 20 ℃; for 0.416667h; regioselective reaction;

DOI:10.1007/s12039-012-0270-0

upstream raw materials:

trimethylsilyl isothiocyanate

cyclohexanone

ammonium thiocyanate

2-bromocyclohexanone

Downstream raw materials:

4,5,6,7-tetrahydro-2-benzothiazolinone

2-Chlor-4,5,6,7-tetrahydro-benzothiazol

2-bromo-4,5,6,7-tetrahydrobenzo[d]thiazole