2-Fluoroisonicotinonitrile

Base Information

• Chemical Name: 2-Fluoroisonicotinonitrile
• CAS No.: 3939-14-8
• Molecular Formula: C6H3FN2
• Molecular Weight: 122.102
• Hs Code.: 29333990
• European Community (EC) Number: 626-599-4
• DSSTox Substance ID: DTXSID40475596
• Nikkaji Number: J2.382.357H
• Wikidata: Q72458274
• Mol file: 3939-14-8.mol

Synonyms:2-Fluoroisonicotinonitrile;4-Cyano-2-fluoropyridine;3939-14-8;2-fluoropyridine-4-carbonitrile;MFCD09027299;2-FLUORO-4-CYANOPYRIDINE;2-fluoro-isonicotinonitrile;2-fluoro-4-pyridinecarbonitrile;SCHEMBL437366;DTXSID40475596;4-Cyano-2-fluoropyridine, 97%;DYQMGPSBUBTNJZ-UHFFFAOYSA-N;2-fluoranylpyridine-4-carbonitrile;2,3,5,6-fluoro-4-cyano-pyridine;AKOS005257749;AB49151;AM62418;CS-W008229;PS-9220;SY024385;C3383;FT-0678175;EN300-127660;A824539;J-509526

Chemical Property of 2-Fluoroisonicotinonitrile

Chemical Property:

• Vapor Pressure: 0.257mmHg at 25°C
• Melting Point: 34-36 °C
• Refractive Index: 1.51
• Boiling Point: 204.943 °C at 760 mmHg
• PKA: -3.79±0.10(Predicted)
• Flash Point: 77.747 °C
• PSA: 36.68000
• Density: 1.249 g/cm³
• LogP: 1.09238
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water.
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 122.02802627
• Heavy Atom Count: 9
• Complexity: 137

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Fluoropyridine-4-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi, Xn
• Hazard Codes: Xi,Xn
• Statements: 20/21/22-37/38-41
• Safety Statements: 26-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN=C(C=C1C#N)F
• Uses: 4-Cyano-2-fluoropyridine is an important raw material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.

Technology Process of 2-Fluoroisonicotinonitrile

There total 4 articles about 2-Fluoroisonicotinonitrile 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: 43.0%

2-chloro-4-pyridinenitrile (33252-30-1) → 2-fluoropyridine-4-carbonitrile (3939-14-8)

Guidance literature:

With potassium fluoride; tetrabutyl phosphonium bromide; In 1-methyl-pyrrolidin-2-one; at 100 ℃; for 18h;

Reference yield:

(2-fluoropyridin-4-yl)methan-N-hydroxyimine (383426-37-7) → 2-fluoropyridine-4-carbonitrile (3939-14-8)

Guidance literature:

With thionyl chloride; In tetrahydrofuran; at 0 - 20 ℃; for 1h;

Reference yield:

2-fluoro-4-methylpyridine (461-87-0) → 2-fluoropyridine-4-carbonitrile (3939-14-8)

Guidance literature:

Multi-step reaction with 2 steps

1: tert.-butylnitrite; potassium tert-butylate / tetrahydrofuran

2: thionyl chloride / tetrahydrofuran

With thionyl chloride; tert.-butylnitrite; potassium tert-butylate; In tetrahydrofuran;

DOI:10.1016/S0040-4039(01)01428-9

upstream raw materials:

(2-fluoropyridin-4-yl)methan-N-hydroxyimine

2-chloro-4-pyridinenitrile

2-fluoro-4-methylpyridine

Downstream raw materials:

1-(2-{[(4-methoxyphenyl)methyl]amino}pyridin-4-yl)ethan-1-one

Refernces

• 1、 -. "PROCESS FOR FLUORINATING COMPOUNDS". Page/Page column 29; 33; 34. . Retrieved 2017/02/28.
• 2、 -. "PTERIDINES AND THEIR USE AS AGROCHEMICALS". Page/Page column 30. . Retrieved 2011/04/14.