2-Cyano-1-phenylpropan-2-yl dimethylcarbamodithioate

Base Information

• Chemical Name: 2-Cyano-1-phenylpropan-2-yl dimethylcarbamodithioate
• CAS No.: 61540-41-8
• Molecular Formula: C13H16N2S2
• Molecular Weight: 264.415
• DSSTox Substance ID: DTXSID70555714
• Mol file: 61540-41-8.mol

Synonyms:61540-41-8;2-Cyano-1-phenylpropan-2-yl dimethylcarbamodithioate;DTXSID70555714

Chemical Property of 2-Cyano-1-phenylpropan-2-yl dimethylcarbamodithioate

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 264.07549087
• Heavy Atom Count: 17
• Complexity: 313

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Cyano-1-phenylpropan-2-yl dimethylcarbamodithioate

There total 2 articles about 2-Cyano-1-phenylpropan-2-yl dimethylcarbamodithioate 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: 85.0%

methyl bromide (74-83-9) + Dimethyl-dithiocarbamic acid 1-cyano-2-phenyl-ethyl ester (61540-40-7) → Dimethyl-dithiocarbamic acid 1-cyano-1-methyl-2-phenyl-ethyl ester (61540-41-8)

Guidance literature:

With sodium hydroxide; tetra-(n-butyl)ammonium iodide; In water; benzene; for 17h; Ambient temperature;

DOI:10.1246/bcsj.61.2203

Reference yield:

S-(Dimethylthiocarbamoyl)thioglycolonitrile (61540-35-0) → Dimethyl-dithiocarbamic acid 1-cyano-1-methyl-2-phenyl-ethyl ester (61540-41-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 79 percent / tetrabutylammonium iodide, 50percent sodium hydroxide / benzene; H₂O / 17 h / Ambient temperature

2: 85 percent / tetrabutylammonium iodide, 50percent sodium hydroxide / benzene; H₂O / 17 h / Ambient temperature

With sodium hydroxide; tetra-(n-butyl)ammonium iodide; In water; benzene;

DOI:10.1246/bcsj.61.2203

Reference yield: 88.0%

Dimethyl-dithiocarbamic acid 1-cyano-1-methyl-2-phenyl-ethyl ester (61540-41-8) → α-methyl-β-phenylpropionitrile (33802-51-6)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride; In benzene; at 80 ℃; for 5h;

DOI:10.1246/bcsj.61.2203

upstream raw materials:

methyl bromide

Dimethyl-dithiocarbamic acid 1-cyano-2-phenyl-ethyl ester

S-(Dimethylthiocarbamoyl)thioglycolonitrile

Downstream raw materials:

α-methyl-β-phenylpropionitrile

Refernces