2-(2-Chlorobenzenesulfonyl) acetonitrile

Base Information

• Chemical Name: 2-(2-Chlorobenzenesulfonyl) acetonitrile
• CAS No.: 87475-56-7
• Molecular Formula: C8H6ClNO2S
• Molecular Weight: 215.66
• DSSTox Substance ID: DTXSID90352085
• Wikidata: Q82129047
• Mol file: 87475-56-7.mol

Synonyms:2-(2-chlorophenyl)sulfonylacetonitrile;2-(2-chlorobenzenesulfonyl) acetonitrile;87475-56-7;SCHEMBL5747072;DTXSID90352085;ITUDCEPQACNIEN-UHFFFAOYSA-N

Chemical Property of 2-(2-Chlorobenzenesulfonyl) acetonitrile

Chemical Property:

• PSA: 66.31000
• LogP: 2.71808
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 214.9807773
• Heavy Atom Count: 13
• Complexity: 311

Purity/Quality:

99% ^*data from raw suppliers

2-(2-CHLOROPHENYLSULFONYL)ACETONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(2-Chlorobenzenesulfonyl) acetonitrile

There total 5 articles about 2-(2-Chlorobenzenesulfonyl) acetonitrile 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: 56.0%

3-azido-2-methylbut-3-en-2-ol (1624363-23-0) + 2-chlorobenzenediazonium tetrafluoroborate (1956-97-4) → 2-((2-chlorophenyl)sulfonyl)acetonitrile (87475-56-7)

Guidance literature:

With sodium metabisulfite; In 1,2-dichloro-ethane; at 25 ℃; for 8h; Inert atmosphere;

DOI:10.1002/adsc.202001243

Reference yield: 50.0%

2-iodochlorobenzene (615-41-8) + 3-azido-2-methylbut-3-en-2-ol (1624363-23-0) → 2-((2-chlorophenyl)sulfonyl)acetonitrile (87475-56-7)

Guidance literature:

With 1,4-diazabicyclo [2.2.2] octane-1,4-diium-1,4-disulfinate; In acetonitrile; at 20 ℃; for 24h; Inert atmosphere; UV-irradiation;

DOI:10.1039/d0cc00351d

Reference yield:

2-[(2-chlorophenyl)sulfanyl]acetonitrile (18527-20-3) → 2-((2-chlorophenyl)sulfonyl)acetonitrile (87475-56-7)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 0 ℃; for 12h; Reflux;

DOI:10.1055/s-0031-1289741

upstream raw materials:

2-chlorothiphenol

2-[(2-chlorophenyl)sulfanyl]acetonitrile

chloroacetonitrile

2-chlorophenylsulfonyl chloride

Downstream raw materials:

2-(2-chloro-benzenesulfonyl)-3,3-bis-methylsulfanyl-acrylonitrile

3-Benzylsulfanyl-1,1-dioxo-1H-1λ⁶-benzo[1,4]dithiine-2-carbonitrile

3,3-Bis-benzylsulfanyl-2-(2-chloro-benzenesulfonyl)-acrylonitrile

C₁₇H₁₄ClN₅O₃S₂