Sulphonyl diacetonitrile

Base Information

• Chemical Name: Sulphonyl diacetonitrile
• CAS No.: 37463-94-8
• Molecular Formula: C4H4 N2 O2 S
• Molecular Weight: 144.15
• Hs Code.: 2926909090
• NSC Number: 131069
• DSSTox Substance ID: DTXSID50190900
• Nikkaji Number: J364.658K
• Wikidata: Q83063360
• Mol file: 37463-94-8.mol

Synonyms:Sulfonyldiacetonitrile;37463-94-8;Sulphonyl diacetonitrile;Sulfonyl diacetonitrile;2-(cyanomethylsulfonyl)acetonitrile;SULPHONYLDIACETONITRILE;Acetonitrile, 2,2'-sulfonylbis-;sulfonly diacetonitrile;2,2'-sulfonyldiacetonitrile;SCHEMBL4073653;DTXSID50190900;NSC131069;2-[(Cyanomethyl)sulfonyl]acetonitrile;2-[(cyanomethyl)sulphonyl]acetonitrile;AKOS006229559;NSC 131069;NSC-131069;FT-0639376;A18702

Chemical Property of Sulphonyl diacetonitrile

Chemical Property:

• Vapor Pressure: 6.67E-09mmHg at 25°C
• Melting Point: 141-142°C
• Boiling Point: 467.2°C at 760 mmHg
• Flash Point: 236.3°C
• PSA: 90.10000
• Density: 1.408g/cm³
• LogP: 0.52916
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 143.99934855
• Heavy Atom Count: 9
• Complexity: 243

Purity/Quality:

97% ^*data from raw suppliers

2-[(CYANOMETHYL)SULFONYL]ACETONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/22:Harmful by inhalation and if swallowed.
• Hazard Codes: R20/22:Harmful by inhalation and if swallowed.
• Statements: 23/24/25
• Safety Statements: 22-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Sulphonyl diacetonitrile

There total 2 articles about Sulphonyl diacetonitrile 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:

sulfonyl-bis-acetaldehyde dioxime (37463-81-3) → bis-(cyanomethyl)-sulfone (37463-94-8)

Guidance literature:

With thionyl chloride; In acetonitrile;

DOI:10.1039/P19720001335

Reference yield:

2,2'-Sulfonylbis<3-methoxy-(E,E)-2-propenenitrile> (112831-03-5) → bis-(cyanomethyl)-sulfone (37463-94-8)

Guidance literature:

at 25 ℃; Kinetics; Mechanism; hydrolysis dependent on pH;

DOI:10.1021/jo00305a012

Reference yield: 86.0%

1,5-dibromo-pentane (111-24-0) + bis-(cyanomethyl)-sulfone (37463-94-8) → bis(1-cyanocyclohex-1-yl)sulfone

Guidance literature:

With N-benzyl-N,N,N-triethylammonium chloride; potassium carbonate; In N,N-dimethyl-formamide; at 60 ℃; for 6h;

upstream raw materials:

sulfonyl-bis-acetaldehyde dioxime

2,2'-Sulfonylbis<3-methoxy-(E,E)-2-propenenitrile>

Downstream raw materials:

(2-Amino-1-cyclohexyl-4,5-dimethyl-1H-pyrrole-3-sulfonyl)-acetonitrile

2-amino-1-benzyl-3-cyanomethylsulfonyl-4,5-dimethylpyrrole

2,2'-Sulfonylbis<3-methoxy-(E,E)-2-propenenitrile>

2-amino-1-[2-(4-chlorophenyl)ethyl]-3-cyanomethylsulfonyl-4,5-dimethylpyrrole