3,4,5-Trifluorobenzonitrile

Base Information

• Chemical Name: 3,4,5-Trifluorobenzonitrile
• CAS No.: 134227-45-5
• Molecular Formula: C7H2F3N
• Molecular Weight: 157.095
• Hs Code.: 29269090
• European Community (EC) Number: 622-872-7
• DSSTox Substance ID: DTXSID10344003
• Nikkaji Number: J2.470.558G
• Wikidata: Q72510931
• Mol file: 134227-45-5.mol

Synonyms:3,4,5-trifluorobenzonitrile

Chemical Property of 3,4,5-Trifluorobenzonitrile

Chemical Property:

• Appearance/Colour: semi-transparent crystals
• Vapor Pressure: 0.541mmHg at 25°C
• Melting Point: 45-47 °C(lit.)
• Refractive Index: 1.464
• Boiling Point: 190.5 °C at 760 mmHg
• Flash Point: 62.8 °C
• PSA: 23.79000
• Density: 1.37 g/cm³
• LogP: 1.97558
• Storage Temp.: 2-8°C
• Solubility.: soluble in Methanol
• XLogP3: 2
• 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:

98% ^*data from raw suppliers

3,4,5-Trifluorobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F, T, Xi, Xn
• Hazard Codes: F,T,Xi,Xn
• Statements: 11-36/37/38-20/21/22
• Safety Statements: 16-33-36-26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 3,4,5-Trifluorobenzonitrile

There total 4 articles about 3,4,5-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: 93.0%

3,4,5-trifluorobenzaldehyde (132123-54-7) → 3,4,5-trifluorobenzonitrile (134227-45-5)

Guidance literature:

With ammonia; oxygen; In tert-Amyl alcohol; at 40 ℃; for 24h; under 750.075 Torr; Green chemistry;

DOI:10.1039/c7gc02627g

Reference yield:

3,4,5-trifluoro-1-bromobenzene (138526-69-9) → 3,4,5-trifluorobenzonitrile (134227-45-5)

Guidance literature:

With copper(l) cyanide; In 1-methyl-pyrrolidin-2-one; at 150 ℃; for 4h;

Reference yield:

copper(I) cyanide (544-92-3) + 3,4,5-trifluoro-1-bromobenzene (138526-69-9) → 3,4,5-trifluorobenzonitrile (134227-45-5)

Guidance literature:

In 1-methyl-pyrrolidin-2-one; at 150 ℃; for 4h;

upstream raw materials:

copper(I) cyanide

3,4,5-trifluoro-1-bromobenzene

3,4,5-trifluorobenzaldehyde

Downstream raw materials:

2,6-difluoro-4-[(methylsulfinyl)(methylthio)methyl]benzonitrile

3,5-difluoro-4-methoxybenzonitrile

phenyl(3,4,5-trifluorophenyl)methanone

Refernces

• 1、 -. "AMIDE COMPOUND AND USE THEREOF FOR CONTROLLING PLANT DISEASES". Page/Page column 53. . Retrieved 2010/03/02.
• 2、 -. "AMIDE COMPOUNDS AND THEIR USE". Page/Page column 162-163. . Retrieved 2008/06/13.