2,4,6-Trimethyl-5-nitro-1,3-benzenediacetonitrile

Base Information

• Chemical Name: 2,4,6-Trimethyl-5-nitro-1,3-benzenediacetonitrile
• CAS No.: 250650-98-7
• Molecular Formula: C₁₃H₁₃N₃O₂
• Molecular Weight: 243.265
• DSSTox Substance ID: DTXSID501231156

Synonyms:DTXSID501231156;2,4,6-Trimethyl-5-nitro-1,3-benzenediacetonitrile;250650-98-7

Chemical Property of 2,4,6-Trimethyl-5-nitro-1,3-benzenediacetonitrile

Chemical Property:

• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 243.100776666
• Heavy Atom Count: 18
• Complexity: 379

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C(=C(C(=C1CC#N)C)[N+](=O)[O-])C)CC#N

Technology Process of 2,4,6-Trimethyl-5-nitro-1,3-benzenediacetonitrile

There total 2 articles about 2,4,6-Trimethyl-5-nitro-1,3-benzenediacetonitrile 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:

2,4-bis(chloromethyl)mesitylene (1585-17-7) → (3-cyanomethyl-2,4,6-trimethyl-5-nitro-phenyl)-acetonitrile (250650-98-7)

Guidance literature:

Multi-step reaction with 2 steps

1: dimethylsulfoxide / 0.5 h / 80 °C

2: 70 percent HNO₃; conc. H₂SO₄; AcOH / 1 h

With sulfuric acid; nitric acid; acetic acid; In dimethyl sulfoxide; 1: Substitution / 2: Nitration;

DOI:10.1021/jm9900063

Reference yield:

2,2'-(2,4,6-trimethyl-1,3-phenylene)diacetonitrile (87614-63-9) → (3-cyanomethyl-2,4,6-trimethyl-5-nitro-phenyl)-acetonitrile (250650-98-7)

Guidance literature:

With sulfuric acid; nitric acid; acetic acid; for 1h;

DOI:10.1021/jm9900063

Reference yield:

(3-cyanomethyl-2,4,6-trimethyl-5-nitro-phenyl)-acetonitrile (250650-98-7) → (3-amino-5-cyanomethyl-2,4,6-trimethyl-phenyl)-acetonitrile (250650-99-8)

Guidance literature:

With iron; acetic acid; at 90 - 110 ℃; for 1h;

DOI:10.1021/jm9900063

upstream raw materials:

2,2'-(2,4,6-trimethyl-1,3-phenylene)diacetonitrile

2,4-bis(chloromethyl)mesitylene

Downstream raw materials:

(3-amino-5-cyanomethyl-2,4,6-trimethyl-phenyl)-acetonitrile

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