Benzene, 1-methyl-4-[(nitromethyl)thio]-

Base Information

• Chemical Name: Benzene, 1-methyl-4-[(nitromethyl)thio]-
• CAS No.: 150640-22-5
• Molecular Formula: C8H9NO2S
• Molecular Weight: 183.231
• European Community (EC) Number: 868-531-8
• DSSTox Substance ID: DTXSID80452088
• Nikkaji Number: J3.026.126G
• Wikidata: Q82272466
• Mol file: 150640-22-5.mol

Synonyms:150640-22-5;Benzene, 1-methyl-4-[(nitromethyl)thio]-;nitromethyl p-tolyl sulfide;p-Tolyl(nitromethyl) sulfide;DTXSID80452088;EN300-5083408;1-METHYL-4-[(NITROMETHYL)SULFANYL]BENZENE;Z2026405117

Chemical Property of Benzene, 1-methyl-4-[(nitromethyl)thio]-

Chemical Property:

• PSA: 71.12000
• LogP: 2.84450
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 183.03539970
• Heavy Atom Count: 12
• Complexity: 150

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)SC[N+](=O)[O-]

Technology Process of Benzene, 1-methyl-4-[(nitromethyl)thio]-

There total 4 articles about Benzene, 1-methyl-4-[(nitromethyl)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: 46.0%

nitromethane (75-52-5) + di(p-tolyl) disulfide (103-19-5) → <(4-methylphenyl)thio>nitromethane (150640-22-5)

Guidance literature:

nitromethane; di(p-tolyl) disulfide; With potassium tert-butylate; In dimethyl sulfoxide; for 5h; Inert atmosphere;

With hydrogenchloride; In water; dimethyl sulfoxide; pH=4;

DOI:10.1016/j.tetlet.2011.10.053

Reference yield: 15.0%

nitromethane (75-52-5) + para-thiocresol (106-45-6) → <(4-methylphenyl)thio>nitromethane (150640-22-5)

Guidance literature:

With caesium carbonate; at 20 - 140 ℃; for 18h; Sealed tube;

DOI:10.1016/j.tetlet.2017.08.067

Reference yield:

1,1-dimethyl-2-p-tolyl-disulfanium; perchlorate → <(4-methylphenyl)thio>nitromethane (150640-22-5)

Guidance literature:

With sodium methylate; In nitromethane;

DOI:10.1246/cl.1975.1055

upstream raw materials:

nitromethane

di(p-tolyl) disulfide

p-methylbenzenesulfenyl chloride

para-thiocresol

Downstream raw materials:

(Z)-(4S)-2,2-dimethoxy-4-<2'-<4''-(methylphenyl)thio>-2'-nitroethenyl>-1,3-dioxolane

1-Methyl-4-((Z)-3-methyl-1-nitro-but-1-enylsulfanyl)-benzene

((S)-1-Benzyl-2-hydroxy-3-nitro-3-p-tolylsulfanyl-propyl)-carbamic acid tert-butyl ester

((S)-2-Hydroxy-1-methyl-3-nitro-3-p-tolylsulfanyl-propyl)-carbamic acid tert-butyl ester