Thiocyanic acid, 1-methyl-1-phenyl-1,2-ethanediyl ester

Base Information

• Chemical Name: Thiocyanic acid, 1-methyl-1-phenyl-1,2-ethanediyl ester
• CAS No.: 60212-11-5
• Molecular Formula: C11H10N2S2
• Molecular Weight: 234.346
• DSSTox Substance ID: DTXSID30483625
• Mol file: 60212-11-5.mol

Synonyms:60212-11-5;Thiocyanic acid, 1-methyl-1-phenyl-1,2-ethanediyl ester;DTXSID30483625

Chemical Property of Thiocyanic acid, 1-methyl-1-phenyl-1,2-ethanediyl ester

Chemical Property:

• Melting Point: 51-52 °C(Solv: carbon tetrachloride (56-23-5))
• Boiling Point: 391.0±35.0 °C(Predicted)
• PSA: 98.18000
• Density: 1.250±0.06 g/cm3(Predicted)
• LogP: 3.33036
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 234.02854067
• Heavy Atom Count: 15
• Complexity: 292

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Thiocyanic acid, 1-methyl-1-phenyl-1,2-ethanediyl ester

There total 11 articles about Thiocyanic acid, 1-methyl-1-phenyl-1,2-ethanediyl 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: 78.0%

potassium thioacyanate (333-20-0) + isopropenylbenzene (98-83-9,6144-04-3,25014-31-7,42612-14-6) → (1-methyl-1,2-dithiocyanatoethyl)benzene (60212-11-5)

Guidance literature:

With iron(III) chloride; In acetonitrile; at 20 ℃; for 6h;

DOI:10.1055/s-2004-829150

Reference yield: 77.0%

methanol (67-56-1) + ammonium thiocyanate (1147550-11-5) + isopropenylbenzene (98-83-9,6144-04-3,25014-31-7,42612-14-6) → (1-methoxy-1-methyl-2-thiocyanato-ethyl)-benzene + (1-methyl-1,2-dithiocyanatoethyl)benzene (60212-11-5)

Guidance literature:

With Oxone; at 20 ℃; for 0.33h;

DOI:10.1246/cl.2007.188

Reference yield: 61.0%

ammonium thiocyanate (1147550-11-5) + isopropenylbenzene (98-83-9,6144-04-3,25014-31-7,42612-14-6) → (1-methyl-1,2-dithiocyanatoethyl)benzene (60212-11-5) + C10H11NO2S + 2-hydroxy-2-phenyl-1-thiocyanatopropane (78508-39-1) + acetophenone (98-86-2)

Guidance literature:

With oxygen; rose bengal; benzoic acid; In acetonitrile; at 20 ℃; for 12h; Reagent/catalyst; Solvent; Wavelength; Time; Mechanism; Irradiation; Green chemistry;

DOI:10.1016/j.tet.2018.05.007

upstream raw materials:

thiocyanogen

isopropenylbenzene

thiocyanogen bromide

potassium thioacyanate