METHYLSULFONYLACETONITRILE

Base Information

• Chemical Name: METHYLSULFONYLACETONITRILE
• CAS No.: 2274-42-2
• Molecular Formula: C3H5 N O2 S
• Molecular Weight: 119.144
• Hs Code.: 2926909090
• European Community (EC) Number: 218-888-5
• NSC Number: 207832
• UNII: H5U7X5ZYL7
• DSSTox Substance ID: DTXSID40177280
• Nikkaji Number: J208.707C
• Wikidata: Q27114943
• Metabolomics Workbench ID: 54576
• ChEMBL ID: CHEMBL4468738
• Mol file: 2274-42-2.mol

Synonyms:Acetonitrile,(methylsulfonyl)- (7CI,8CI,9CI); (Methanesulphonyl)acetonitrile;(Methylsulfonyl)acetonitrile; Methanesulfonylacetonitrile; NSC 207832

Chemical Property of METHYLSULFONYLACETONITRILE

Chemical Property:

• Vapor Pressure: 2.2E-05mmHg at 25°C
• Melting Point: 81-84 °C(lit.)
• Boiling Point: 360.6°Cat760mmHg
• Flash Point: 171.9°C
• PSA: 66.31000
• Density: 1.288g/cm³
• LogP: 0.63538
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Water Solubility.: Slightly soluble in water.
• XLogP3: -1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 119.00409958
• Heavy Atom Count: 7
• Complexity: 177

Purity/Quality:

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

Methylsulfonylacetonitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,T
• Statements: 20/21/22
• Safety Statements: 22-26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CS(=O)(=O)CC#N
• Uses: Methylsulfonylacetonitrile is used in preparation of substituted pyrimidinylamino isoquinoline and naphthyridine compounds as inhibitors of mutant forms of EGFR. (Methylsulfonyl)acetonitrile was used in the synthesis of:substituted δ-pyrone ring analogues 4,9-dihydropyrrolo[2,1-b]quinazolines containing electron withdrawing groups at the 3-position

Technology Process of METHYLSULFONYLACETONITRILE

There total 4 articles about METHYLSULFONYLACETONITRILE 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: 100.0%

methylthioacetonitrile (35120-10-6) → methanesulfonyl-acetonitrile (2274-42-2)

Guidance literature:

With sodium tungstate (VI) dihydrate; dihydrogen peroxide; In methanol; water; at 40 ℃;

DOI:10.1039/b912521n

Reference yield:

→ methanesulfonyl-acetonitrile (2274-42-2)

Guidance literature:

With dihydrogen peroxide; acetic acid;

Reference yield:

sodium methansulfinate (20277-69-4) + chloroacetonitrile (107-14-2) → methanesulfonyl-acetonitrile (2274-42-2)

Guidance literature:

With ethanol;

upstream raw materials:

methylthioacetonitrile

sodium methansulfinate

chloroacetonitrile

Downstream raw materials:

2-Methylsulfonylmethylen-thiazolidon-(4)

3-(dimethylamino)-2-(methylsulfonyl)-2-propenenitrile

3-ethoxy-2-methylsulfonyl propenenitrile

(Z)-2-Methanesulfonyl-5-phenyl-pent-2-enenitrile

Refernces

• 1、 Yang, Chuanbo,Jin, Qingping,Zhang, Hua,Liao, Jian,Zhu, Jin,Yu, Bin,Deng, Jingen. "Tetra-(tetraalkylammonium)octamolybdate catalysts for selective oxidation of sulfides to sulfoxides with hydrogen peroxide". supporting information; experimental part. p. 1401 - 1405. Retrieved 2010/05/02.
• 2、 -. "Inhibitors of the advanced glycosylation of proteins and methods of use therefor". . . Retrieved 2008/06/13.