Benzene, [[1-methyl-1-(nitromethyl)propyl]thio]-

Base Information

• Chemical Name: Benzene, [[1-methyl-1-(nitromethyl)propyl]thio]-
• CAS No.: 109585-25-3
• Molecular Formula: C11H15NO2S
• Molecular Weight: 225.312
• DSSTox Substance ID: DTXSID90441766
• Nikkaji Number: J254.381H
• Mol file: 109585-25-3.mol

Synonyms:109585-25-3;Benzene, [[1-methyl-1-(nitromethyl)propyl]thio]-;DTXSID90441766;Phenyl(2-nitro-1-ethyl-1-methylethyl) sulfide

Chemical Property of Benzene, [[1-methyl-1-(nitromethyl)propyl]thio]-

Chemical Property:

• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 225.08234989
• Heavy Atom Count: 15
• Complexity: 211

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)(C[N+](=O)[O-])SC1=CC=CC=C1

Technology Process of Benzene, [[1-methyl-1-(nitromethyl)propyl]thio]-

There total 1 articles about Benzene, [[1-methyl-1-(nitromethyl)propyl]thio]- 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: 95.0%

nitromethane (75-52-5) + thiophenol (108-98-5) + butanone (78-93-3) → 1-nitro-2-methyl-2-phenylthiobutane (109585-25-3)

Guidance literature:

With piperidine; In benzene; for 23h; Heating;

DOI:10.1021/jo001215u

Reference yield: 81.0%

1-nitro-2-methyl-2-phenylthiobutane (109585-25-3) → 2-methyl-1-(phenylthio)butane (13910-10-6)

Guidance literature:

With triethylsilane; aluminium trichloride; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1016/S0040-4039(00)96100-8

Reference yield:

trimethylsilyl cyanide (7677-24-9) + 1-nitro-2-methyl-2-phenylthiobutane (109585-25-3) → 2-methyl-2-<(phenylthio)methyl>butyronitrile (109585-35-5) + 3-Methyl-3-phenylsulfanyl-pentanenitrile (109585-36-6)

Guidance literature:

With tin(IV) chloride; In dichloromethane; for 12h; Yield given. Yields of byproduct given; Ambient temperature;

DOI:10.1021/jo00282a009

upstream raw materials:

nitromethane

thiophenol

butanone

Downstream raw materials:

2-methyl-2-<(phenylthio)methyl>butyronitrile

3-Methyl-3-phenylsulfanyl-pentanenitrile

2-methyl-1-(phenylthio)butane

4-methyl-4-<(phenylthio)methyl>-1-hexene