[Hydroxy(4-nitrophenyl)methyl]propanedinitrile

Base Information

• Chemical Name: [Hydroxy(4-nitrophenyl)methyl]propanedinitrile
• CAS No.: 105590-51-0
• Molecular Formula: C₁₀H₇N₃O₃
• Molecular Weight: 217.184
• DSSTox Substance ID: DTXSID20543707
• Mol file: 105590-51-0.mol

Synonyms:105590-51-0;[Hydroxy(4-nitrophenyl)methyl]propanedinitrile;DTXSID20543707;2-[hydroxy(4-nitrophenyl)methyl]malononitrile;2-[hydroxy-(4-nitrophenyl)-methyl]-propanedinitrile

Chemical Property of [Hydroxy(4-nitrophenyl)methyl]propanedinitrile

Chemical Property:

• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 217.04874109
• Heavy Atom Count: 16
• Complexity: 335

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(C(C#N)C#N)O)[N+](=O)[O-]

Technology Process of [Hydroxy(4-nitrophenyl)methyl]propanedinitrile

There total 1 articles about [Hydroxy(4-nitrophenyl)methyl]propanedinitrile 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:

4-Nitrobenzylidenemalononitrile (2700-23-4) → 1,1-dicyano-2-hydroxy-2-(4-nitrophenyl)ethane (105590-51-0)

Guidance literature:

With water; sodium hydroxide; In water; acetonitrile; at 20 ℃; Kinetics;

DOI:10.1002/poc.3286

Reference yield:

1,1-dicyano-2-hydroxy-2-(4-nitrophenyl)ethane (105590-51-0) + dimethyl sulfate (77-78-1) → 1,1-dicyano-2-methoxy-2-(4-nitrophenyl)ethane (872166-85-3)

Guidance literature:

With sodium hydrogencarbonate; In 1,4-dioxane; water; at 100 ℃; for 1h;

Reference yield:

1,1-dicyano-2-hydroxy-2-(4-nitrophenyl)ethane (105590-51-0) → 4-amino-5-(2,6-difluorobenzoyl)-2-(4-nitrophenyl)-1H-pyrrole-3-carboxamide

Guidance literature:

Multi-step reaction with 3 steps

1: methanol / 1 h / 20 °C

2: potassium carbonate / acetone / 20.5 h / 20 °C

3: PPA; methyl-phenyl-thioether / 4 h / 100 °C

With PPA; methyl-phenyl-thioether; potassium carbonate; In methanol; acetone;

upstream raw materials:

4-Nitrobenzylidenemalononitrile

Downstream raw materials:

1,1-dicyano-2-methoxy-2-(4-nitrophenyl)ethane

4-amino-2-(4-aminophenyl)-5-(2,6-difluorobenzoyl)-1H-pyrrole-3-carboxamide

4-amino-2-(4-aminophenyl)-5-(2,6-difluorobenzoyl)-1-(4-methoxybenzyl)-1H-pyrrole-3-carbonitrile

4-amino-5-(2,6-difluorobenzoyl)-1-(4-methoxybenzyl)-2-(4-nitrophenyl)-1H-pyrrole-3-carbonitrile