6-Chloro-5-nitronicotinonitrile

Base Information

• Chemical Name: 6-Chloro-5-nitronicotinonitrile
• CAS No.: 160906-98-9
• Molecular Formula: C6H2ClN3O2
• Molecular Weight: 183.554
• European Community (EC) Number: 848-106-3
• Mol file: 160906-98-9.mol

Synonyms:6-chloro-5-nitronicotinonitrile;160906-98-9;6-chloro-5-nitropyridine-3-carbonitrile;3-Pyridinecarbonitrile, 6-chloro-5-nitro-;MFCD18905778;SCHEMBL4915599;MOSUYPAVZUSBNE-UHFFFAOYSA-N;2-chloro-5-cyano-3-nitropyridine;AKOS024061743;SB18583;6-chloro-5-nitro-3-pyridinecarbonitrile;AS-51366;SY123989;CS-0050398;EN300-139033;P12499;A883172;Z1222424337

Chemical Property of 6-Chloro-5-nitronicotinonitrile

Chemical Property:

• Boiling Point: 295.9±40.0 °C(Predicted)
• PKA: -6.30±0.10(Predicted)
• PSA: 82.50000
• Density: 1.57±0.1 g/cm3(Predicted)
• LogP: 2.03808
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 182.9835540
• Heavy Atom Count: 12
• Complexity: 231

Purity/Quality:

99%, ^*data from raw suppliers

6-Chloro-5-nitronicotinonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=NC(=C1[N+](=O)[O-])Cl)C#N

Technology Process of 6-Chloro-5-nitronicotinonitrile

There total 3 articles about 6-Chloro-5-nitronicotinonitrile 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: 73.0%

6-hydroxy-5-nitropyridine-3-carbonitrile (320405-84-3) → 6-chloro-5-nitro-3-pyridinecarbonitrile (160906-98-9)

Guidance literature:

With trichlorophosphate; In N,N-dimethyl-formamide; for 12h; Inert atmosphere; Reflux;

DOI:10.1016/j.tet.2013.12.026

Reference yield:

5-nitro-6-oxo-1,6-dihydro-3-pyridinecarboxamide (320405-83-2) → 6-chloro-5-nitro-3-pyridinecarbonitrile (160906-98-9)

Guidance literature:

With phosphorus pentachloride; trichlorophosphate;

Reference yield:

6-hydroxy-3-pyridinecarbonitrile (94805-52-4,95891-30-8) → 6-chloro-5-nitro-3-pyridinecarbonitrile (160906-98-9)

Guidance literature:

Multi-step reaction with 2 steps

1: nitric acid / 7 h / 0 - 70 °C / Inert atmosphere

2: trichlorophosphate / N,N-dimethyl-formamide / 12 h / Inert atmosphere; Reflux

With nitric acid; trichlorophosphate; In N,N-dimethyl-formamide;

DOI:10.1016/j.tet.2013.12.026

upstream raw materials:

5-nitro-6-oxo-1,6-dihydro-3-pyridinecarboxamide

6-hydroxy-3-pyridinecarbonitrile

6-hydroxy-5-nitropyridine-3-carbonitrile

Downstream raw materials:

3-[(5-chloro-3-nitro-2-pyridinyl)amino]benzoic acid

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