4-Chlorophenylsulfonylacetonitrile

Base Information

• Chemical Name: 4-Chlorophenylsulfonylacetonitrile
• CAS No.: 1851-09-8
• Molecular Formula: C8H6ClNO2S
• Molecular Weight: 215.66
• Hs Code.: 29049090
• European Community (EC) Number: 672-266-1
• DSSTox Substance ID: DTXSID60352850
• Nikkaji Number: J254.942E
• Wikidata: Q69999929
• Mol file: 1851-09-8.mol

Synonyms:1851-09-8;4-Chlorophenylsulfonylacetonitrile;2-((4-Chlorophenyl)sulfonyl)acetonitrile;2-(4-chlorophenyl)sulfonylacetonitrile;2-(4-chlorophenylsulfonyl)acetonitrile;2-(4-chlorobenzenesulfonyl)acetonitrile;(4-chlorobenzenesulfonyl)acetonitrile;MFCD00045626;(4-chlorobenzenesulphonyl)acetonitrile;C8H6ClNO2S;4-Chlorophenyl Cyanomethyl Sulfone;[(4-chlorophenyl)sulfonyl]acetonitrile;SCHEMBL3247012;DTXSID60352850;4-Chlorobenzenesulfonylacetonitrile;4-chlorophenylsulfonyl acetonitrile;HMS1763I06;4-Chlorobenzenesulphonyl acetontrile;(4-Chlorophenylsulfonyl)acetonitrile;CCG-42669;STL122977;AKOS000267301;2K-509S;BS-3658;[(4-chlorophenyl)sulphonyl]acetonitrile;(4-Chlorobenzene-1-sulfonyl)acetonitrile;2-(4-chlorobenzenesulfonyl) acetonitrile;Acetonitrile,2-[(4-chlorophenyl)sulfonyl]-;BB 0219428;C1236;CS-0120674;FT-0604753;EN300-04890;D89375;A812921;SR-01000632647-1;Z56899089

Chemical Property of 4-Chlorophenylsulfonylacetonitrile

Chemical Property:

• Appearance/Colour: white powder
• Vapor Pressure: 2.64E-07mmHg at 25°C
• Melting Point: 168-172 °C
• Refractive Index: 1.561
• Boiling Point: 421.2 °C at 760 mmHg
• Flash Point: 208.6 °C
• PSA: 66.31000
• Density: 1.409 g/cm³
• LogP: 2.71808
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water.
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 214.9807773
• Heavy Atom Count: 13
• Complexity: 303

Purity/Quality:

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

4-Chlorophenylsulfonylacetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 20/21/22
• Safety Statements: 37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1S(=O)(=O)CC#N)Cl
• Uses: (4-Chlorophenylsulfonyl)acetonitrile react with trimethoxymethyl-benzene, and gives 2-(4-chloro-benzenesulfonyl)-3-methoxy-3-phenyl-acrylonitrile.

Technology Process of 4-Chlorophenylsulfonylacetonitrile

There total 8 articles about 4-Chlorophenylsulfonylacetonitrile 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: 92.0%

4-chlorophenylthioacetonitrile (18527-19-0) → 2-(4-chlorobenzenesulfonyl)acetonitrile (1851-09-8)

Guidance literature:

With N,N'-dibenzyl-N,N,N',N'-tetramethylethylenediammonium bis(permanganate); acetic acid; In acetonitrile; at 20 ℃; for 0.0333333h;

DOI:10.1080/10426500600977338

Reference yield: 61.0%

1-Chloro-4-iodobenzene (637-87-6) + 3-azido-2-methylbut-3-en-2-ol (1624363-23-0) → 2-(4-chlorobenzenesulfonyl)acetonitrile (1851-09-8)

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:

3-azido-2-methylbut-3-en-2-ol (1624363-23-0) + p-chlorobenzenediazonium tetrafluoroborate (673-41-6) → 2-(4-chlorobenzenesulfonyl)acetonitrile (1851-09-8)

Guidance literature:

With sodium metabisulfite; In 1,2-dichloro-ethane; at 20 ℃; Inert atmosphere;

upstream raw materials:

2,3-dichloroacrylonitrile

sodium p-chlorobenzenesulphinate

chloroacetonitrile

4-chlorophenylthioacetonitrile

Downstream raw materials:

2-(4-chloro-benzenesulfonyl)-N-hydroxy-acetamidine

2-(4-chloro-benzenesulfonyl)-thioacetamide

dichloro-(4-chloro-benzenesulfonyl)-acetonitrile

2-(4-Chloro-benzenesulfonylmethyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Refernces

• 1、 Zhou, Kaida,Liu, Jin-Biao,Xie, Wenlin,Ye, Shengqing,Wu, Jie. "Photoinduced synthesis of 2-sulfonylacetonitriles with the insertion of sulfur dioxide under ultraviolet irradiation". supporting information. p. 2554 - 2557. Retrieved 2020/03/10.
• 2、 G?tz, Kathrin H.,Hacker, Stephan M.,Mayer, Daniel,Dürig, Jan-Niklas,Stenger, Steffen,Marx, Andreas. "Inhibitors of the Diadenosine Tetraphosphate Phosphorylase Rv2613c of Mycobacterium tuberculosis". . p. 2682 - 2689. Retrieved 2017/10/27.