Isopropylmalononitrile

Base Information

• Chemical Name: Isopropylmalononitrile
• CAS No.: 23741-79-9
• Molecular Formula: C6H8N2
• Molecular Weight: 108.143
• DSSTox Substance ID: DTXSID50525152
• Nikkaji Number: J507.301D
• Wikidata: Q82392523
• Mol file: 23741-79-9.mol

Synonyms:ISOPROPYLMALONONITRILE;23741-79-9;2-propan-2-ylpropanedinitrile;2-isopropylmalononitrile;(Propan-2-yl)propanedinitrile;SCHEMBL2193129;DTXSID50525152;UFYGUTCPFMPGMP-UHFFFAOYSA-N;AMY37079

Chemical Property of Isopropylmalononitrile

Chemical Property:

• PSA: 47.58000
• LogP: 1.30576
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 108.068748264
• Heavy Atom Count: 8
• Complexity: 136

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(C#N)C#N

Technology Process of Isopropylmalononitrile

There total 5 articles about Isopropylmalononitrile 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: 80.0%

isopropylidenemalonodinitrile (13166-10-4) → Isopropylmalonsauredinitril (23741-79-9) + 2-phenyl-1H-benzoimidazole (716-79-0)

Guidance literature:

With benzaldehyde; 1,2-diamino-benzene; In ethanol; for 7h; Ambient temperature;

Reference yield: 26.0%

1,1-dicyano-5,5-diphenyl-3,3-diisopropyl-1,4-pentadiene (121730-85-6) → Isopropylmalonsauredinitril (23741-79-9) + 1-phenyl-3-isopropylnaphthalene (121730-93-6) + 1,1-dicyano-5,5-diphenyl-3-isopropyl-1,4-pentadiene (121730-91-4) + 1,1-dicyano-2-(2,2-diphenylvinyl)-3,3-diisopropylcyclopropane (121730-86-7) + 2-(2,2-dicyanovinyl)-cis-1,3-diphenyl-cis-1,2-disiopropylcyclopropane + 4-(1,1-dicyano-2-methylpropyl)-1-phenyl-3-isopropyl-1,4-dihydronaphthalene (121730-94-7)

Guidance literature:

In acetonitrile; at 23 ℃; for 1.5h; Quantum yield; Mechanism; Product distribution; Irradiation; also in the presence of acetophenone, thioxanthone or xanthone as sensitizer;

DOI:10.1021/jo00277a013

Reference yield: 15.0%

trans-3,3-dicyano-7,7-diphenyl-5-isopropyl-2-methyl-4,6-heptadiene (121730-96-9) → Isopropylmalonsauredinitril (23741-79-9) + 1-phenyl-3-isopropylnaphthalene (121730-93-6) + 4-(1,1-dicyano-2-methylpropyl)-1-phenyl-3-isopropyl-1,4-dihydronaphthalene (121730-94-7)

Guidance literature:

In acetonitrile; at 23 ℃; for 0.25h; Irradiation;

DOI:10.1021/jo00277a013

upstream raw materials:

isopropylidenemalonodinitrile

1,1-dicyano-5,5-diphenyl-3,3-diisopropyl-1,4-pentadiene

trans-3,3-dicyano-7,7-diphenyl-5-isopropyl-2-methyl-4,6-heptadiene

Isopropyl(1,1,2-trimethylpropyl)malonsauredinitril

Downstream raw materials:

4-(propan-2-yl)-1,3-thiazol-5-amine

isopropyl-(p-methoxyphenyl)malononitrile

dihydrocinnamonitrile

1-phenylethyl cyanide