2,3,5,6-Tetrafluorobenzonitrile

Base Information

• Chemical Name: 2,3,5,6-Tetrafluorobenzonitrile
• CAS No.: 5216-17-1
• Molecular Formula: C7H F4 N
• Molecular Weight: 175.085
• Hs Code.: 2926909090
• European Community (EC) Number: 620-903-9
• NSC Number: 168722
• DSSTox Substance ID: DTXSID50304989
• Nikkaji Number: J1.320.256G
• Wikidata: Q72505089
• Mol file: 5216-17-1.mol

Synonyms:2,3,5,6-Tetrafluorobenzonitrile;5216-17-1;MFCD00012286;NSC168722;SCHEMBL809118;DTXSID50304989;IOQMWOBRUDNEOA-UHFFFAOYSA-N;2,3,5,6-tetrafluoro-benzonitrile;AKOS005257979;NSC-168722;PS-10130;CS-0157889;FT-0609425;T1857;N12018;A828948

Chemical Property of 2,3,5,6-Tetrafluorobenzonitrile

Chemical Property:

• Appearance/Colour: white crystalline mass
• Vapor Pressure: 0.0289mmHg at 25°C
• Melting Point: 32-36 ºC
• Boiling Point: 88-90 ºC (45 mmHg)
• Flash Point: 70 ºC
• PSA: 23.79000
• Density: 1.231g/cm³
• LogP: 2.11468
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 175.00451168
• Heavy Atom Count: 12
• Complexity: 197

Purity/Quality:

98% ^*data from raw suppliers

2,3,5,6-Tetrafluorobenzonitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C(=C(C(=C1F)F)C#N)F)F

Technology Process of 2,3,5,6-Tetrafluorobenzonitrile

There total 29 articles about 2,3,5,6-Tetrafluorobenzonitrile 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: 97.0%

Pentafluorobenzonitrile (773-82-0) → 2,3,5,6-tetrafluorobenzonitrile (5216-17-1) + 2,3,4,5-tetrafluorobenzonitrile (16582-93-7)

Guidance literature:

With tetrabutylammonium triphenyldifluorosilicate; HSiPh₃; In tetrahydrofuran; benzene-d6; at 20 ℃; for 8h; Inert atmosphere; Sealed tube;

DOI:10.1002/anie.201708003

Reference yield: 97.0%

C26H16AuF4N2P → 2,3,5,6-tetrafluorobenzonitrile (5216-17-1)

Guidance literature:

In 1,4-dioxane; at 100 ℃; for 19h; Kinetics; Inert atmosphere; Schlenk technique; Sealed tube;

DOI:10.1002/anie.202005731

Reference yield: 95.0%

Pentafluorobenzonitrile (773-82-0) → 2,3,5,6-tetrafluorobenzonitrile (5216-17-1)

Guidance literature:

With phenylsilane; 2-H-1,3-di-tert-butyl-2,3-dihydro-1H-1,3,2-diazaphosphole; In acetonitrile; at 20 ℃; for 0.166667h; Inert atmosphere; Schlenk technique;

DOI:10.1021/acs.joc.1c02360

upstream raw materials:

Pentafluorobenzonitrile

2,3,4,5,6-Pentafluoro-benzonitrile

tetrafluoroterephthalonitrile

methylmagnesium bromide

Downstream raw materials:

2,3,5,6-Tetrafluorobenzamide

2,3,5,6-tetrafluorobenzylamine

2,3,5,6-tetrafluorobenzaldehyde dimethylacetal

2,3,5,6-tetrafluorobenzaldehyde