Ammonio-malononitrile p-toluenesulfonate

Base Information

• Chemical Name: Ammonio-malononitrile p-toluenesulfonate
• CAS No.: 5098-14-6
• Molecular Formula: C7H8O3S.C3H3N3
• Molecular Weight: 253.282
• Hs Code.: 2926909090
• Mol file: 5098-14-6.mol

Synonyms:Ammonio-malononitrile p-toluenesulfonate

Chemical Property of Ammonio-malononitrile p-toluenesulfonate

Chemical Property:

• Vapor Pressure: 3.51E-10mmHg at 25°C
• Melting Point: 174 °C (dec.)(lit.)
• Boiling Point: 484°Cat760mmHg
• Flash Point: 246.5°C
• PSA: 136.35000
• Density: g/cm³
• LogP: 2.38366
• Storage Temp.: 0-10°C
• Water Solubility.: almost transparency
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 253.05211239
• Heavy Atom Count: 17
• Complexity: 297

Purity/Quality:

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

Aminomalononitrile p-toluenesulfonate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].C(#N)C(C#N)[NH3+]
• Uses: Aminomalononitrile p-toluenesulfonate was used in the syntheiss of 1-substituted 5-amino-4-cyano-2-hydroxyimidazoles. Aminomalononitrile p-toluenesulfonate is a reagent for diazonamide synthesis via heck endocyclization. It may also have implications for developing IκB Kinase-β inhibitors.

Technology Process of Ammonio-malononitrile p-toluenesulfonate

There total 3 articles about Ammonio-malononitrile p-toluenesulfonate 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:

2-(hydroxyimino)malononitrile (36568-05-5) + malononitrile (109-77-3) → 2-aminomalononitrile p-toluenesulfonate (5098-14-6)

Guidance literature:

With sulfuric acid; toluene-4-sulfonic acid; acetic acid; sodium nitrite; Pt/C; In water; toluene;

Reference yield:

malononitrile (109-77-3) → 2-aminomalononitrile p-toluenesulfonate (5098-14-6)

Guidance literature:

With O-(diphenylphosphinyl)hydroxylamine; sodium hydride; Yield given. Multistep reaction; 1.) THF, room temp., 1 h, 2.) THF, -78 deg C, 2 h, room temp.;

DOI:10.1016/S0040-4039(00)87720-5

Reference yield:

malononitrile sodium salt + toluene-4-sulfonic acid (104-15-4) → 2-aminomalononitrile p-toluenesulfonate (5098-14-6)

Guidance literature:

With mesitylenesulfonylhydroxylamine; Yield given. Multistep reaction; 1.) THF, 0 deg C, 2.5 h; 2.) 0 deg C, 1 h;

DOI:10.1055/s-1980-29209

upstream raw materials:

toluene-4-sulfonic acid

malononitrile

2-(hydroxyimino)malononitrile

Downstream raw materials:

(E,E)-1-(4-acetoxyphenyl)-4-amino-3-cyano-4-methoxy-2-aza-1,3-butadiene

2,2,5,5-tetracyano-trans-3,6-bis(4-acetoxyphenyl)piperazine

(E,E)-4-amino-1-(4-carbomethoxyphenyl)-3-cyano-4-methoxy-2-aza-1,3-butadiene

2,2,5,5-tetracyano-trans-3,6-bis(4-carbomethoxyphenyl)piperazine

Refernces

• 1、 -. "Process for the production of aminomalonic acid dinitrile salts". . . Retrieved 2008/06/13.