1-(Isopropylsulfonyl)-2-nitrobenzene

Base Information

• Chemical Name: 1-(Isopropylsulfonyl)-2-nitrobenzene
• CAS No.: 70415-86-0
• Molecular Formula: C9H11NO4S
• Molecular Weight: 229.257
• Hs Code.: 2904909090
• DSSTox Substance ID: DTXSID40500690
• Nikkaji Number: J2.971.437A
• Wikidata: Q82352515
• Mol file: 70415-86-0.mol

Synonyms:1-(Isopropylsulfonyl)-2-nitrobenzene;70415-86-0;1-nitro-2-propan-2-ylsulfonylbenzene;1-(Isopropylsulphonyl)-2-nitrobenzene;1-Nitro-2-(propane-2-sulfonyl)benzene;MFCD13689001;SCHEMBL819388;DTXSID40500690;BCP18380;VCA41586;AKOS025402943;1-Nitro-2-(propane-2-sulfonyl)-benzene;AM804256;AS-62851;SY123309;CS-0010401;A866612

Chemical Property of 1-(Isopropylsulfonyl)-2-nitrobenzene

Chemical Property:

• Melting Point: 59.5 °C
• Boiling Point: 405.4±37.0 °C(Predicted)
• PSA: 88.34000
• Density: 1.299±0.06 g/cm3(Predicted)
• LogP: 3.38090
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 229.04087901
• Heavy Atom Count: 15
• Complexity: 325

Purity/Quality:

99.5% ^*data from raw suppliers

1-(Isopropylsulphonyl)-2-nitrobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(Isopropylsulfonyl)-2-nitrobenzene

There total 7 articles about 1-(Isopropylsulfonyl)-2-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: 96.0%

propane-2-sulfinic acid sodium salt + 2-Chloronitrobenzene (88-73-3) → 1-(isopropylsulfonyl)-2-nitrobenzene (70415-86-0)

Guidance literature:

In dimethyl sulfoxide; at 85 ℃; for 12h; Large scale;

Reference yield: 92.0%

2-(isopropyl sulfanyl)nitrobenzene (70415-85-9) → 1-(isopropylsulfonyl)-2-nitrobenzene (70415-86-0)

Guidance literature:

With sulfuric acid; dihydrogen peroxide; acetic acid; at 110 ℃;

Reference yield:

ortho-nitrofluorobenzene (1493-27-2,127723-77-7) → 1-(isopropylsulfonyl)-2-nitrobenzene (70415-86-0)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / N,N-dimethyl-formamide / 16 h / 100 °C

2: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 16 h / 20 °C

With potassium carbonate; 3-chloro-benzenecarboperoxoic acid; In dichloromethane; N,N-dimethyl-formamide;

upstream raw materials:

2-(isopropyl sulfanyl)nitrobenzene

isopropyl bromide

o-nitrothiophenol

1,2-Dinitrobenzene

Downstream raw materials:

1-amino-2-(isopropylsulphonyl)benzene

Refernces

• 1、 -. "CHEMICAL PROCESS FOR PREPARING PYRIMIDINE DERIVATIVES AND INTERMEDIATES THEREOF". Paragraph 0174-0175. . Retrieved 2021/05/21.
• 2、 -. "Chemical Process for Preparing Pyrimidine Derivatives and Intermediates Thereof". Paragraph 0281-0282. . Retrieved 2020/02/20.