1-(Isopropylthio)-4-nitrobenzene

Base Information

• Chemical Name: 1-(Isopropylthio)-4-nitrobenzene
• CAS No.: 7205-63-2
• Molecular Formula: C9H11 N O2 S
• Molecular Weight: 197.258
• European Community (EC) Number: 230-576-0
• DSSTox Substance ID: DTXSID20222383
• Nikkaji Number: J227.440J
• Wikidata: Q83100605
• Mol file: 7205-63-2.mol

Synonyms:7205-63-2;1-nitro-4-(propan-2-ylsulfanyl)benzene;1-(Isopropylthio)-4-nitrobenzene;EINECS 230-576-0;1-nitro-4-propan-2-ylsulfanylbenzene;2-propyl 4-nitrophenyl sulfide;SCHEMBL3931538;DTXSID20222383;1-isopropylsulfanyl-4-nitro-benzene;MFCD21985412;AKOS022795597;1-[(1-Methylethyl)thio]-4-nitrobenzene;NS-01976;Benzene, 1-((1-methylethyl)thio)-4-nitro-

Chemical Property of 1-(Isopropylthio)-4-nitrobenzene

Chemical Property:

• Vapor Pressure: 0.00124mmHg at 25°C
• Boiling Point: 308.4°C at 760 mmHg
• Flash Point: 140.3°C
• PSA: 71.12000
• Density: 1.18g/cm³
• LogP: 3.61850
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 197.05104977
• Heavy Atom Count: 13
• Complexity: 171

Purity/Quality:

98%Min ^*data from raw suppliers

1-Nitro-4-(propan-2-ylsulfanyl)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(Isopropylthio)-4-nitrobenzene

There total 14 articles about 1-(Isopropylthio)-4-nitrobenzene 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%

para-nitrobenzenethiol (1849-36-1) + isopropyl bromide (75-26-3) → 1-(1-methylethylthio)-4-nitrobenzene (7205-63-2)

Guidance literature:

With potassium carbonate; In 1-methyl-pyrrolidin-2-one; at 135 ℃; for 20h; Solvent; Autoclave;

Reference yield: 78.0%

2-propanethiol (75-33-2) + 4-Fluoronitrobenzene (350-46-9,178603-76-4) → 1-(1-methylethylthio)-4-nitrobenzene (7205-63-2)

Guidance literature:

With caesium carbonate; In N,N-dimethyl-formamide; for 12h;

Reference yield: 76.0%

di(p-nitrophenyl) disulfide (100-32-3) + isopropyl bromide (75-26-3) → 1-(1-methylethylthio)-4-nitrobenzene (7205-63-2)

Guidance literature:

With water; rongalite; potassium carbonate; In N,N-dimethyl-formamide; for 0.333333h;

DOI:10.1055/s-2006-950363

upstream raw materials:

2-iodo-propane

4-nitrophenylthiolate

sodium isopropanethiolate

4-chlorobenzonitrile

Downstream raw materials:

(4-Aminophenyl)-isopropyl-sulfon

1,2,3-Trimethoxy-5-[2-(4-nitro-phenoxy)-ethyl]-benzene

1,4-Bisbenzene

isopropyl 4-nitrophenyl sulfoxide

Refernces

• 1、 Atobe, Shingo,Sonoda, Motohiro,Suzuki, Yuki,Shinohara, Hiroyuki,Yamamoto, Takuya,Ogawa, Akiya. "Copper-free sonogashira coupling reaction using a trans-spanning 1,2-Bis(2-thienylethynyl)benzene ligand". supporting information; experimental part. p. 980 - 982. Retrieved 2012/02/01.
• 2、 Hanson, Peter,Hendrickx, Ramon A. A. J.,Lindsay Smith, John R.. "A kinetic investigation, supported by theoretical calculations, of steric and ring strain effects on the oxidation of sulfides and sulfoxides by dimethyldioxirane in acetone". supporting information; experimental part. p. 65 - 84. Retrieved 2011/01/07.