4-Fluoro-2-(methylsulfonyl)aniline

Base Information

• Chemical Name: 4-Fluoro-2-(methylsulfonyl)aniline
• CAS No.: 1197193-21-7
• Molecular Formula: C7H8FNO2S
• Molecular Weight: 189.2073232
• Hs Code.: 2921420090
• DSSTox Substance ID: DTXSID80700197
• Wikidata: Q82631418
• Mol file: 1197193-21-7.mol

Synonyms:4-FLUORO-2-(METHYLSULFONYL)ANILINE;1197193-21-7;4-fluoro-2-methylsulfonylaniline;MFCD13191582;SCHEMBL14433133;DTXSID80700197;XXB19321;4-Fluoro-2-(methanesulfonyl)aniline;AKOS011664609;AS-31914;SY006509;Benzenamine, 4-fluoro-2-(methylsulfonyl)-;CS-0105546;FT-0750729

Chemical Property of 4-Fluoro-2-(methylsulfonyl)aniline

Chemical Property:

• Boiling Point: 386.4±42.0 °C(Predicted)
• PKA: 0.13±0.10(Predicted)
• PSA: 68.54000
• Density: 1.374±0.06 g/cm3(Predicted)
• LogP: 2.47340
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 189.02597783
• Heavy Atom Count: 12
• Complexity: 247

Purity/Quality:

98%min ^*data from raw suppliers

4-Fluoro-2-(methylsulfonyl)aniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)C1=C(C=CC(=C1)F)N
• Uses: 4-Fluoro-2-(methylsulfonyl)aniline acts as a reagent in the synthesis of indoleacetic acid diazine derivative as potent, selective, and orally bioavailable antagonists of CRTH2 for the treatment of allergic inflammatory diseases.

Technology Process of 4-Fluoro-2-(methylsulfonyl)aniline

There total 5 articles about 4-Fluoro-2-(methylsulfonyl)aniline 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: 30.97%

4-fluoro-2-(methylthio)aniline (439291-57-3) → 4-fluoro-2-(methylsulfonyl)aniline (1197193-21-7)

Guidance literature:

4-fluoro-2-(methylthio)aniline; With sodium tungstate; acetic acid; at 20 ℃; for 0.0833333h;

With dihydrogen peroxide; at 20 ℃; for 0.166667h;

Reference yield:

N-acetyl-2-methylsulfonyl-4-fluoroaniline → 4-fluoro-2-(methylsulfonyl)aniline (1197193-21-7)

Guidance literature:

With hydrogenchloride; In water; for 12h; Reflux;

Reference yield:

2,4-Difluoronitrobenzene (446-35-5) → 4-fluoro-2-(methylsulfonyl)aniline (1197193-21-7)

Guidance literature:

Multi-step reaction with 3 steps

1.1: pyridine / methanol / 0.25 h / 0 °C

2.1: palladium 10% on activated carbon; hydrogen / methanol

3.1: acetic acid; sodium tungstate / 0.08 h / 20 °C

3.2: 0.17 h / 20 °C

With pyridine; sodium tungstate; palladium 10% on activated carbon; hydrogen; acetic acid; In methanol;

upstream raw materials:

2,4-Difluoronitrobenzene

4-fluoro-2-(methylthio)aniline

Refernces

• 1、 -. "TYK2 INHIBITORS AND USES THEREOF". . . Retrieved 2018/05/15.