2-(6-Chloro-3-nitropyridin-2-YL)acetonitrile

Base Information

• Chemical Name: 2-(6-Chloro-3-nitropyridin-2-YL)acetonitrile
• CAS No.: 123846-69-5
• Molecular Formula: C7H4ClN3O2
• Molecular Weight: 198
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID20445010
• Wikidata: Q82263322
• Mol file: 123846-69-5.mol

Synonyms:2-(6-CHLORO-3-NITROPYRIDIN-2-YL)ACETONITRILE;123846-69-5;6-Chloro-3-nitropyridine-2-acetonitrile;(6-Chloro-3-nitro-pyridin-2-yl)-acetonitrile;SCHEMBL8657532;DTXSID20445010;VWQYUNFEEYPSFJ-UHFFFAOYSA-N;AMY18885;YEA84669;MFCD11848722;AKOS016005001;SB53010;6-chloro-3-nitro-2-pyridyl acetonitrile;SY131090;CS-0329226;FT-0686188;F31093;A922049

Chemical Property of 2-(6-Chloro-3-nitropyridin-2-YL)acetonitrile

Chemical Property:

• Melting Point: 120-122 °C
• Boiling Point: 339.1±37.0 °C(Predicted)
• PKA: -5.93±0.10(Predicted)
• PSA: 82.50000
• Density: 1.489±0.06 g/cm3(Predicted)
• LogP: 2.23248
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 196.9992041
• Heavy Atom Count: 13
• Complexity: 244

Purity/Quality:

97% ^*data from raw suppliers

2-(6-CHLORO-3-NITROPYRIDIN-2-YL)ACETONITRILE 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(6-Chloro-3-nitropyridin-2-YL)acetonitrile

There total 5 articles about 2-(6-Chloro-3-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: 21.0%

2-chloro-5-nitropyridine (4548-45-2) + (4-chlorophenoxy)acetonitrile (3598-13-8) → (2-chloro-5-nitropyridin-4-yl)acetonitrile + (6-Chloro-3-nitro-pyridin-2-yl)acetonitrile (123846-69-5)

Guidance literature:

2-chloro-5-nitropyridine; (4-chlorophenoxy)acetonitrile; With sodium hydride; In N,N-dimethyl-formamide; mineral oil; at -10 ℃; for 3h; Inert atmosphere;

With hydrogenchloride; In water; N,N-dimethyl-formamide; mineral oil;

DOI:10.1016/j.bmc.2009.10.023

Reference yield: 7.0%

2-chloro-5-nitropyridine (4548-45-2) + (4-chlorophenoxy)acetonitrile (3598-13-8) → (6-Chloro-3-nitro-pyridin-2-yl)acetonitrile (123846-69-5)

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; dichloromethane; acetic acid;

Reference yield:

inan + dried(MgSO4) + 2,6-dicholoro-3-nitropyridine (16013-85-7,136901-10-5) + ethyl 2-cyanoacetate (105-56-6) → (6-Chloro-3-nitro-pyridin-2-yl)acetonitrile (123846-69-5)

Guidance literature:

With hydrogenchloride; HI; In tetrahydrofuran; diethyl ether; dichloromethane; ethyl acetate;

upstream raw materials:

2,6-dicholoro-3-nitropyridine

2-chloro-5-nitropyridine

(4-chlorophenoxy)acetonitrile

ethyl 2-cyanoacetate

Downstream raw materials:

5-chloro-1H-pyrrolo[3,2-b]pyridine