Pyrene-1,3,6,8-tetracarbonitrile

Base Information

• Chemical Name: Pyrene-1,3,6,8-tetracarbonitrile
• CAS No.: 28496-11-9
• Molecular Formula: C20H6N4
• Molecular Weight: 302.28800
• DSSTox Substance ID: DTXSID20452769
• Nikkaji Number: J1.075.710J
• Wikidata: Q82273587
• Mol file: 28496-11-9.mol

Synonyms:Pyrene-1,3,6,8-tetracarbonitrile;28496-11-9;1,3,6,8-Pyrenetetracarbonitrile;1,3,6,8-tetracyanopyrene;SCHEMBL10623232;DTXSID20452769;AC8995;MFCD00389786;SY251249

Chemical Property of Pyrene-1,3,6,8-tetracarbonitrile

Chemical Property:

• Boiling Point: 588.4±45.0 °C(Predicted)
• PSA: 95.16000
• Density: 1.48±0.1 g/cm3(Predicted)
• LogP: 4.07072
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 302.059246208
• Heavy Atom Count: 24
• Complexity: 609

Purity/Quality:

99.0% ^*data from raw suppliers

Pyrene-1,3,6,8-tetracarbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C3C(=C(C=C2C#N)C#N)C=CC4=C(C=C(C1=C43)C#N)C#N

Technology Process of Pyrene-1,3,6,8-tetracarbonitrile

There total 5 articles about Pyrene-1,3,6,8-tetracarbonitrile 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: 97.0%

1,3,6,8-tetrabromopyrene (128-63-2) + copper(l) cyanide → 1,3,6,8-tetracyanopyrene (28496-11-9)

Guidance literature:

With 1-methyl-pyrrolidin-2-one; at 180 ℃; for 48h; Inert atmosphere;

DOI:10.1002/ejic.201801199

Reference yield:

pyrene (129-00-0) → 1,3,6,8-tetracyanopyrene (28496-11-9)

Guidance literature:

Multi-step reaction with 2 steps

1: bromine / nitrobenzene / Reflux

2: quinoline / 48 h / 230 °C

With quinoline; bromine; In nitrobenzene;

DOI:10.1039/c3cc38730e

Reference yield:

1,3,6,8-tetrabromopyrene (128-63-2) → 1,3,6,8-tetracyanopyrene (28496-11-9)

Guidance literature:

With copper(l) cyanide; phenylacetonitrile;

upstream raw materials:

1,3,6,8-tetrabromopyrene

pyrene

Downstream raw materials:

pyrene 1,3,6,8-tetracarboxylic acid