3,4-Dioxo-2,5-diphenylhexanedinitrile

Base Information

• Chemical Name: 3,4-Dioxo-2,5-diphenylhexanedinitrile
• CAS No.: 10471-29-1
• Molecular Formula: C18H12 N2 O2
• Molecular Weight: 288.305
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID00909145
• Nikkaji Number: J171.275F
• Mol file: 10471-29-1.mol

Synonyms:3,4-dioxo-2,5-diphenylhexanedinitrile;10471-29-1;alpha,delta-Diphenylketipontrile;KETIPONTRILE, alpha,delta-DIPHENYL-;2,5-diphenyl-3,4-dioxoadiponitrile;SCHEMBL11813692;DTXSID00909145;LS-87025;Hexanedinitrile, 3,4-dioxo-2,5-diphenyl-

Chemical Property of 3,4-Dioxo-2,5-diphenylhexanedinitrile

Chemical Property:

• Vapor Pressure: 2.11E-08mmHg at 25°C
• Boiling Point: 453.2°C at 760 mmHg
• Flash Point: 227.9°C
• PSA: 81.72000
• Density: 1.245g/cm³
• LogP: 2.73936
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 288.089877630
• Heavy Atom Count: 22
• Complexity: 462

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(C#N)C(=O)C(=O)C(C#N)C2=CC=CC=C2

Technology Process of 3,4-Dioxo-2,5-diphenylhexanedinitrile

There total 4 articles about 3,4-Dioxo-2,5-diphenylhexanedinitrile 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:

oxalic acid diethyl ester (95-92-1) → 3,4-dioxo-2,5-diphenyl-adiponitrile (10471-29-1) + ethyl 3-cyano-3-phenylpyruvate (6362-63-6)

Guidance literature:

Reference yield:

phenylacetonitrile (140-29-4) + ethyl 3-cyano-3-phenylpyruvate (6362-63-6) → 3,4-dioxo-2,5-diphenyl-adiponitrile (10471-29-1)

Guidance literature:

With sodium ethanolate; acetic acid; In ethanol; water;

Reference yield:

phenylacetonitrile (140-29-4) → 3,4-dioxo-2,5-diphenyl-adiponitrile (10471-29-1)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium ethanolate; sodium / ethanol; water

2: sodium ethanolate; acetic acid / ethanol; water

With sodium ethanolate; sodium; acetic acid; In ethanol; water;

upstream raw materials:

oxalic acid diethyl ester

phenylacetonitrile

ethyl 3-cyano-3-phenylpyruvate

Downstream raw materials:

5-cyano-3,4-dioxo-2,5-diphenyl-valeric acid amide

(3-chloro-5-oxo-4-phenyl-5H-[2]furylidene)-phenyl-acetonitrile

oxalic acid

phenylacetonitrile