2-(3-Methyl-5-nitropyridin-2-YL)acetonitrile

Base Information

• Chemical Name: 2-(3-Methyl-5-nitropyridin-2-YL)acetonitrile
• CAS No.: 123846-67-3
• Molecular Formula: C₈H₇N₃O₂
• Molecular Weight: 177.162
• DSSTox Substance ID: DTXSID501281468
• Mol file: 123846-67-3.mol

Synonyms:2-(3-METHYL-5-NITROPYRIDIN-2-YL)ACETONITRILE;123846-67-3;(3-Methyl-5-nitro-pyridin-2-yl)-acetonitrile;DTXSID501281468;AKOS012506288;AB64832;3-METHYL-5-NITRO-2-PYRIDINEACETONITRILE

Chemical Property of 2-(3-Methyl-5-nitropyridin-2-YL)acetonitrile

Chemical Property:

• Melting Point: 142-143 °C
• Boiling Point: 366.4±37.0 °C(Predicted)
• PKA: -0.59±0.32(Predicted)
• Density: 1.293±0.06 g/cm3(Predicted)
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 177.053826475
• Heavy Atom Count: 13
• Complexity: 240

Purity/Quality:

99% ^*data from raw suppliers

2-(3-METHYL-5-NITROPYRIDIN-2-YL)ACETONITRILE 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 2-(3-Methyl-5-nitropyridin-2-YL)acetonitrile

There total 2 articles about 2-(3-Methyl-5-nitropyridin-2-YL)acetonitrile 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:

Cyano-(3-methyl-5-nitro-pyridin-2-yl)-acetic acid tert-butyl ester → (3-Methyl-5-nitro-pyridin-2-yl)-acetonitrile (123846-67-3)

Guidance literature:

With toluene-4-sulfonic acid; In toluene; for 2h; Yield given; Heating;

DOI:10.1055/s-1989-27239

Reference yield:

2-chloro-3-methyl-5-nitropyridine (22280-56-4) → (3-Methyl-5-nitro-pyridin-2-yl)-acetonitrile (123846-67-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 53 percent / K₂CO₃ / tetrahydrofuran / 24 h / Heating

2: TsOH / toluene / 2 h / Heating

With potassium carbonate; toluene-4-sulfonic acid; In tetrahydrofuran; toluene;

DOI:10.1055/s-1989-27239

upstream raw materials:

2-chloro-3-methyl-5-nitropyridine