2-Fluorobenzonitrile

Base Information

• Chemical Name: 2-Fluorobenzonitrile
• CAS No.: 394-47-8
• Molecular Formula: C7H4FN
• Molecular Weight: 121.114
• Hs Code.: 2926.90
• European Community (EC) Number: 206-897-7
• NSC Number: 88278
• UNII: C2EJ9H4G6R
• DSSTox Substance ID: DTXSID6059942
• Nikkaji Number: J149.718I
• Wikidata: Q72479170
• Mol file: 394-47-8.mol

Synonyms:2-Fluorobenzonitrile;394-47-8;o-Fluorobenzonitrile;Benzonitrile, 2-fluoro-;o-Cyanofluorobenzene;Benzonitrile, o-fluoro-;2-FLUOROBENZONITRIL;fluorobenzonitrile;C7H4FN;MFCD00001773;C2EJ9H4G6R;EINECS 206-897-7;NSC 88278;NSC-88278;2-Cyanofluorobenzene;2-fluorobenzenecarbonitrile;2-fluorbenzonitrile;2-fluorobezonitrile;2-flurobenzonitrile;NSC88278;2-fluorocyanobenzene;2-fluoro benzonitrile;2-fluoro-benzonitrile;2-fluorobenzenenitrile;UNII-C2EJ9H4G6R;2-Fluorobenzonitrile, 98%;NCIOpen2_001363;SCHEMBL100446;DTXSID6059942;STK801407;2-FLUORO-BENZOIC ACID-NITRILE;AKOS001171792;AC-2971;CS-W013567;PS-9225;BP-11233;AM20040364;F0220;FT-0612414;EN300-15277;W-106429;Z57899716;F0001-1108

Chemical Property of 2-Fluorobenzonitrile

Chemical Property:

• Appearance/Colour: colorless to light yellow liquid
• Vapor Pressure: 0.46mmHg at 25°C
• Melting Point: 35 - 37oC
• Refractive Index: 1.5089
• Boiling Point: 193.6 °C at 760 mmHg
• Flash Point: 73.9 °C
• PSA: 23.79000
• Density: 1.15 g/cm³
• LogP: 1.69738
• Storage Temp.: Refrigerator
• Solubility.: Chloroform
• Water Solubility.: Insoluble
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 121.032777294
• Heavy Atom Count: 9
• Complexity: 135

Purity/Quality:

99% ^*data from raw suppliers

2-Fluorobenzenenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, T, Xi
• Hazard Codes: Xn,T,Xi
• Statements: 22-37/38-41-36/37/38-20/21/22
• Safety Statements: 26-39-36/37/39-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C#N)F
• Uses: 2-Fluorobenzonitrile, also known as o-fluorobenzonitrile, is an organic aromatic fluoride. It has a wide range of applications in pharmaceuticals, pesticides, dyestuffs, etc. In the field of dyestuff, the introduction of fluorine atom makes the dyed products bright and colorful and less likely to fade, among other advantages. 2-Fluorobenzonitrile was used in the synthesis of :3-amino-1,2-benzisoxazoles6-(acetylaminomethyl)-3-amino-1,2-benzisoxazole5-(4′-methyl [1, 1′-biphenyl]-2-yl)-1H-tetrazolexanthone-iminium triflates

Technology Process of 2-Fluorobenzonitrile

There total 50 articles about 2-Fluorobenzonitrile 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: 95.0%

2-Chlorobenzonitrile (873-32-5) → 2-fluorobenzonitrile (394-47-8)

Guidance literature:

With potassium fluoride; 1-butyl-3-methylimidazolium chloride; at 180 ℃; for 8h; Reagent/catalyst; Temperature;

Reference yield: 95.0%

o-nitrobenzonitrile (612-24-8) → 2-fluorobenzonitrile (394-47-8)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; for 0.166667h; Inert atmosphere; Microwave irradiation;

DOI:10.1016/j.tetlet.2010.02.042

Reference yield: 94.0%

2-Chlorobenzonitrile (873-32-5) + tetrakis(diethylamino)phosphonium bromide (81175-49-7) → 2-fluorobenzonitrile (394-47-8)

Guidance literature:

With potassium fluoride; In sulfolane; nitrobenzene; chlorobenzene;

upstream raw materials:

2-fluorobenzamide

fluorobenzene

ethanedinitrile

2-Chlorobenzonitrile

Downstream raw materials:

(2-fluoroxyphenyl)(o-tolyl)methanone

2-imidazol-1-yl-benzonitrile

(2-Fluoro-phenyl)-[2-(1-methyl-piperidin-4-ylamino)-phenyl]-methanone

2-<<(isopropylidene)amino>oxy>benzonitrile

Refernces

• 1、 -. "Method for efficiently synthesizing fluorine-containing compound". Paragraph 0036-0054. . Retrieved 2021/06/26.
• 2、 -. "Method for catalyzing oxidation of amines to generate nitrile by using nonmetal mesoporous nitrogen-doped carbon material". Paragraph 0019; 0037. . Retrieved 2021/05/08.