4-(Methylsulfonyl) phenylacetonitrile

Base Information

• Chemical Name: 4-(Methylsulfonyl) phenylacetonitrile
• CAS No.: 25025-07-4
• Molecular Formula: C₉H₉NO₂S
• Molecular Weight: 195.242
• Hs Code.: 2926909090
• European Community (EC) Number: 674-303-7
• DSSTox Substance ID: DTXSID50375432
• Wikidata: Q82163966
• Mol file: 25025-07-4.mol

Synonyms:4-(Methylsulfonyl) phenylacetonitrile;25025-07-4;2-(4-methylsulfonylphenyl)acetonitrile;Benzeneacetonitrile, 4-(methylsulfonyl)-;4-(methylsulfonyl)phenylacetonitrile;4-(methylsulphonyl)phenylacetonitrile;2-(4-methanesulfonylphenyl)acetonitrile;2-(4-(Methylsulfonyl)phenyl)acetonitrile;2-[4-(Methylsulfonyl)phenyl]acetonitrile;SCHEMBL624611;DTXSID50375432;SFWFEBXQACRQMF-UHFFFAOYSA-N;MFCD00079775;AKOS009158538;FS-1735;(4-methanesulfonyl-phenyl)-acetonitrile;CS-0206838

Chemical Property of 4-(Methylsulfonyl) phenylacetonitrile

Chemical Property:

• Melting Point: 124 °C
• Boiling Point: 405.3±37.0 °C(Predicted)
• PSA: 66.31000
• Density: 1.240±0.06 g/cm3(Predicted)
• LogP: 2.23698
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 195.03539970
• Heavy Atom Count: 13
• Complexity: 298

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-(Methylsulfonyl)Phenylacetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)C1=CC=C(C=C1)CC#N

Technology Process of 4-(Methylsulfonyl) phenylacetonitrile

There total 3 articles about 4-(Methylsulfonyl) phenylacetonitrile 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:

(4-methanesulfonyl-phenyl)-acetic acid amide (374725-45-8) → (4-methanesulfonyl-phenyl)-acetonitrile (25025-07-4)

Guidance literature:

With chloroform; trichlorophosphate;

DOI:10.1039/jr9480001506

Reference yield:

ethyl 2-(4-methylsulfonylphenyl)acetate (58058-86-9) → (4-methanesulfonyl-phenyl)-acetonitrile (25025-07-4)

Guidance literature:

Multi-step reaction with 2 steps

1: aqueous ammonia

2: phosphorus oxychloride; chloroform

With ammonium hydroxide; chloroform; trichlorophosphate;

DOI:10.1039/jr9480001506

Reference yield:

4-(methylsulfonyl)phenylacetic acid (90536-66-6) → (4-methanesulfonyl-phenyl)-acetonitrile (25025-07-4)

Guidance literature:

Multi-step reaction with 3 steps

1: sulfuric acid

2: aqueous ammonia

3: phosphorus oxychloride; chloroform

With ammonium hydroxide; chloroform; sulfuric acid; trichlorophosphate;

DOI:10.1039/jr9480001506

upstream raw materials:

(4-methanesulfonyl-phenyl)-acetic acid amide

ethyl 2-(4-methylsulfonylphenyl)acetate

4-(methylsulfonyl)phenylacetic acid

Downstream raw materials:

6-(4-(methylsulfonyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-amine