2,4,6-Trifluorobenzonitrile

Base Information

• Chemical Name: 2,4,6-Trifluorobenzonitrile
• CAS No.: 96606-37-0
• Molecular Formula: C7H2F3N
• Molecular Weight: 157.095
• Hs Code.: 29269090
• European Community (EC) Number: 642-872-0
• DSSTox Substance ID: DTXSID80353182
• Nikkaji Number: J2.470.562E
• Wikidata: Q72510928
• Mol file: 96606-37-0.mol

Synonyms:2,4,6-Trifluorobenzonitrile;96606-37-0;Benzonitrile, 2,4,6-trifluoro-;MFCD00042399;103498-69-7;Benzonitrile, 2,4,6-trifluoro-, radical ion(1-) (9CI);2,4,6-trifluorobenzenecarbonitrile;2,4,6-ditrfluorobenzonitrile;SCHEMBL185766;2,4,6-trifluoro-benzonitrile;DTXSID80353182;HTKFGTCCOJIUIK-UHFFFAOYSA-N;BCP13068;2,4,6-Trifluorobenzonitrile, 97%;BBL102000;CK2158;STL555797;AKOS005762911;AC-4107;CS-W017738;AS-45869;SY006748;AM20050016;FT-0609863;T1908;EN300-125463

Chemical Property of 2,4,6-Trifluorobenzonitrile

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.0733mmHg at 25°C
• Melting Point: 57-61 °C
• Refractive Index: 1.413
• Boiling Point: 166.5 °C at 760 mmHg
• Flash Point: 54.5 °C
• PSA: 23.79000
• Density: 1.37 g/cm³
• LogP: 1.97558
• Storage Temp.: 2-8°C
• Solubility.: soluble in Methanol
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 157.01393355
• Heavy Atom Count: 11
• Complexity: 173

Purity/Quality:

99% ^*data from raw suppliers

2,4,6-Trifluorobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, T, Xi
• Hazard Codes: Xn,T,Xi
• Statements: 36/37/38-20/21/22
• Safety Statements: 36/37/39-26-36-36/37-9

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1F)C#N)F)F
• Uses: 2,4,6-Trifluorobenzonitrile (cas# 96606-37-0) is a compound useful in organic synthesis.

Technology Process of 2,4,6-Trifluorobenzonitrile

There total 7 articles about 2,4,6-Trifluorobenzonitrile 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: 98.0%

C26H17AuF3N2P → 2,4,6-trifluorobenzonitrile (96606-37-0,103498-69-7)

Guidance literature:

In 1,4-dioxane; at 100 ℃; for 3h; Kinetics; Inert atmosphere; Schlenk technique; Sealed tube;

DOI:10.1002/anie.202005731

Reference yield: 90.0%

3,5-dichloro-2,4,6-trifluorobenzonitrile (31881-89-7) → 2,4,6-trifluorobenzonitrile (96606-37-0,103498-69-7)

Guidance literature:

With tetraphenylphosphonium bromide; zinc; In water; toluene; at 80 ℃; Reagent/catalyst; Solvent; Temperature;

Reference yield: 60.0%

3-chloro-2,4,6-trifluorobenzonitrile → 2,4,6-trifluorobenzonitrile (96606-37-0,103498-69-7)

Guidance literature:

With acetic acid; zinc; In water; at 70 ℃; for 3h;

upstream raw materials:

2,4,6-trifluorobenzamide

pentachlorobenzonitrile

3,5-dichloro-2,4,6-trifluorobenzonitrile

Downstream raw materials:

4-[(1-benzylpiperidin-4-yl)amino]-2,6-difluorobenzonitrile

N₁-(6-chloro-2,3-methylenedioxyphenyl)-2,4,6-trifluorobenzamidine

5,7-difluoroquinazolin-4-amine

(2,4,6-trifluorophenyl)methanamine

Refernces

• 1、 -. "PROCESS FOR PREPARATION OF 2,4,6-TRIFLUOROBENZOIC ACID". . . Retrieved 2021/08/14.
• 2、 Genoux, Alexandre,González, Jorge A.,Merino, Estíbaliz,Nevado, Cristina. "Mechanistic Insights into C(sp2)?C(sp)N Reductive Elimination from Gold(III) Cyanide Complexes". supporting information. p. 17881 - 17886. Retrieved 2020/08/19.