Pentane-1,1,1-tricarbonitrile

Base Information

• Chemical Name: Pentane-1,1,1-tricarbonitrile
• CAS No.: 62679-52-1
• Molecular Formula: C8H9N3
• Molecular Weight: 147.17700
• DSSTox Substance ID: DTXSID90556900
• Wikidata: Q82438617
• Mol file: 62679-52-1.mol

Synonyms:Pentane-1,1,1-tricarbonitrile;tricyano-ethylpropane;62679-52-1;SCHEMBL11087075;DTXSID90556900

Chemical Property of Pentane-1,1,1-tricarbonitrile

Chemical Property:

• Vapor Pressure: 0.00919mmHg at 25°C
• Boiling Point: 265.4±20.0 °C(Predicted)
• PSA: 71.37000
• Density: 1.045±0.06 g/cm3(Predicted)
• LogP: 1.73374
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 147.079647300
• Heavy Atom Count: 11
• Complexity: 223

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(C#N)(C#N)C#N

Technology Process of Pentane-1,1,1-tricarbonitrile

There total 2 articles about Pentane-1,1,1-tricarbonitrile 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: 26.0%

1-iodo-butane (542-69-8) + potassium tricyanomethide (875222-11-0) → 2,2-dicyanohexanenitrile (62679-52-1)

Guidance literature:

In acetonitrile; for 72h; Heating;

Reference yield:

2-n-Butylmalononitrile (7391-58-4) + cyanogen chloride (506-77-4) → 2,2-dicyanohexanenitrile (62679-52-1)

Guidance literature:

Multistep reaction; (i) NaH, (ii) /BRN= 969190/;

upstream raw materials:

2-n-Butylmalononitrile

cyanogen chloride

1-iodo-butane

potassium tricyanomethide

Refernces