Thiocyanic acid, 2,4,6-trimethylphenyl ester

Base Information

• Chemical Name: Thiocyanic acid, 2,4,6-trimethylphenyl ester
• CAS No.: 55757-31-8
• Molecular Formula: C10H11NS
• Molecular Weight: 177.27
• DSSTox Substance ID: DTXSID90402670
• Wikidata: Q82206116

Synonyms:55757-31-8;Thiocyanic acid, 2,4,6-trimethylphenyl ester;SCHEMBL3411697;DTXSID90402670;AKOS024337878

Chemical Property of Thiocyanic acid, 2,4,6-trimethylphenyl ester

Chemical Property:

• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 177.06122053
• Heavy Atom Count: 12
• Complexity: 181

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1)C)SC#N)C

Technology Process of Thiocyanic acid, 2,4,6-trimethylphenyl ester

There total 15 articles about Thiocyanic acid, 2,4,6-trimethylphenyl ester 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%

trimethylsilyl cyanide (7677-24-9) + 1,3,5-trimethyl-2-(methylsulfinyl)benzene (7321-59-7) → 1,3,5-trimethyl-4-thiocyanatobenzene (55757-31-8)

Guidance literature:

1,3,5-trimethyl-2-(methylsulfinyl)benzene; With trifluoromethylsulfonic anhydride; In dichloromethane; at -78 ℃; for 0.0833333h; Inert atmosphere;

trimethylsilyl cyanide; In dichloromethane; at -78 - 23 ℃; for 2h; Inert atmosphere;

DOI:10.1021/acs.orglett.1c00460

Reference yield: 96.0%

potassium thioacyanate (333-20-0) + 1,3,5-trimethyl-benzene (108-67-8) → 1,3,5-trimethyl-4-thiocyanatobenzene (55757-31-8)

Guidance literature:

With N,N'-dibromo-N,N'-1,2-ethylene bis(2,5-dimethylbenzene sulfonamide); In methanol; at 0 ℃; for 2h;

DOI:10.3390/60300253

Reference yield: 91.0%

2-thiocyanatoisoindoline-1,3-dione + mesitylzinc chloride → 1,3,5-trimethyl-4-thiocyanatobenzene (55757-31-8)

Guidance literature:

With copper(II) acetate monohydrate; In tetrahydrofuran; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.1002/chem.201806261

upstream raw materials:

thiocyanogen

1,3,5-trimethyl-benzene

potassium thioacyanate

2,4,6-trimethylaniline

Downstream raw materials:

Mesityl-n-propylsulfid

2-(2-Methoxy-ethylsulfanyl)-1,3,5-trimethyl-benzene

bis(2,4,6-trimethylphenyl)disulfide

1,3,5-trimethyl-2-[(trifluoromethyl)sulfanyl]benzene

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