1,3,5-Benzenetricarbonitrile, 2,4,6-trihydroxy-

Base Information

• Chemical Name: 1,3,5-Benzenetricarbonitrile, 2,4,6-trihydroxy-
• CAS No.: 137438-64-3
• Molecular Formula: C₉H₃N₃O₃
• Molecular Weight: 201.141
• DSSTox Substance ID: DTXSID80440344
• Nikkaji Number: J616.967H
• Wikidata: Q82256621
• Mol file: 137438-64-3.mol

Synonyms:137438-64-3;1,3,5-Benzenetricarbonitrile, 2,4,6-trihydroxy-;DTXSID80440344;2,4,6-Trihydroxy-1,3,5-benzenetricarbonitrile

Chemical Property of 1,3,5-Benzenetricarbonitrile, 2,4,6-trihydroxy-

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 201.01744097
• Heavy Atom Count: 15
• Complexity: 315

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(#N)C1=C(C(=C(C(=C1O)C#N)O)C#N)O

Technology Process of 1,3,5-Benzenetricarbonitrile, 2,4,6-trihydroxy-

There total 6 articles about 1,3,5-Benzenetricarbonitrile, 2,4,6-trihydroxy- 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: 27.0%

ethyl 2-cyanoacetate (105-56-6) → 1,3,5-Trihydroxy-2,4,6-tricyanobenzene (137438-64-3)

Guidance literature:

With phosphorus pentoxide; In chloroform;

Reference yield: 19.0%

ethyl 2-cyanoacetate (105-56-6) → cyanoketene (4452-08-8) + cyanoacetic dihydrogen phosphoric anhydride + 1,3,5-Trihydroxy-2,4,6-tricyanobenzene (137438-64-3) + 2,4,6-tricyanocyclohexane-1,3,5-trione

Guidance literature:

With pyrophosphoric acid; at 90 ℃; for 0.5h; Yield given. Further byproducts given. Title compound not separated from byproducts;

Reference yield: 8.0%

ethyl 2-cyanoacetate (105-56-6) → cyanoacetic dihydrogen phosphoric anhydride + 1,3,5-Trihydroxy-2,4,6-tricyanobenzene (137438-64-3) + α-nitroketene + 2,4,6-tricyanocyclohexane-1,3,5-trione

Guidance literature:

With phosphorus pentoxide; at 90 ℃; for 0.5h; Further byproducts given;

upstream raw materials:

ethyl 2-cyanoacetate