2,4-Hexadienedinitrile

Base Information

• Chemical Name: 2,4-Hexadienedinitrile
• CAS No.: 821-60-3
• Molecular Formula: C6H4 N2
• Molecular Weight: 104.111
• NSC Number: 126276
• UNII: E9T6FXQ7MH
• Nikkaji Number: J150.950K,J150.951I,J150.952G,J417.376G
• Mol file: 821-60-3.mol

Synonyms:Mucondinitrile;trans,trans-Mucononitrile;E9T6FXQ7MH;(2E,4E)-2,4-Hexadienedinitrile;2,4-Hexadienedinitrile, (E,E)-;UNII-E9T6FXQ7MH;2,4-Hexadienedinitrile, (2E,4E)-;trans,trans-1,4-Dicyano-1,3-butadiene;2,4-Hexadienedinitrile;NSC 126276;NSC-126276;5867-88-9;mucononitrile;NSC126276;cis,trans-Mucononitrile;trans, trans-Muconodinitril;AKOS015915755;InChI=1/C6H4N2/c7-5-3-1-2-4-6-8/h1-4H/b3-1+,4-2

Chemical Property of 2,4-Hexadienedinitrile

Chemical Property:

• Vapor Pressure: 0.03mmHg at 25°C
• Boiling Point: 244.7°C at 760 mmHg
• Flash Point: 115.6°C
• PSA: 47.58000
• Density: 1.024g/cm³
• LogP: 1.14596
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 104.037448136
• Heavy Atom Count: 8
• Complexity: 169

Purity/Quality:

99% ^*data from raw suppliers

(2Z,4Z)-2,4-HEXADIENEDINITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(=CC#N)C=CC#N
• Isomeric SMILES: C(=C/C#N)\C=C\C#N

Technology Process of 2,4-Hexadienedinitrile

There total 2 articles about 2,4-Hexadienedinitrile 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:

acrylonitrile (107-13-1,25014-41-9) → 1,4-dicyano-1,3-butadiene (821-60-3) + hexanedinitrile (111-69-3) + 2-hexenedinitrile (13042-02-9)

Guidance literature:

With sodium proprionate; dichlorotetrakis(dimethyl sulfoxide)ruthenium(II); In diethyl ether; dimethyl sulfoxide; at 150 ℃; for 9h;

DOI:10.1246/cl.2007.1384

Reference yield:

2-Benzoylbenzoic acid (85-52-9) + acrylonitrile (107-13-1,25014-41-9) → 2-benzoyl-benzoic acid 2-cyano-ethyl ester + 1,4-dicyano-1,3-butadiene (821-60-3) + hexanedinitrile (111-69-3) + 2-hexenedinitrile (13042-02-9)

Guidance literature:

With sodium proprionate; dimethyl sulfoxide; ruthenium(II) chloride; at 150 ℃; for 6h; Further Variations:; Reaction partners; Reagents; Product distribution;

DOI:10.1246/cl.2006.186

upstream raw materials:

2-Benzoylbenzoic acid

acrylonitrile

Refernces

• 1、 Kashiwagi, Kohichi,Sugise, Ryoji,Shimakawa, Toshihiro,Matuura, Tunao,Shirai, Masashi. "Linear relationship between activity of a new Ru-catalyst and acidity of substituted benzoic acids in the dimerization of acrylonitrile". . p. 186 - 187. Retrieved 2007/10/03.