2,5-Bis(trifluoromethyl)benzonitrile

Base Information

• Chemical Name: 2,5-Bis(trifluoromethyl)benzonitrile
• CAS No.: 51012-27-2
• Molecular Formula: C9H3F6N
• Molecular Weight: 239.12
• Hs Code.: 2926909090
• European Community (EC) Number: 642-622-0
• DSSTox Substance ID: DTXSID00372259
• Wikidata: Q72447209
• Mol file: 51012-27-2.mol

Synonyms:2,5-bis(trifluoromethyl)benzonitrile;51012-27-2;MFCD03094423;SCHEMBL1996176;DTXSID00372259;OMAYRCLGTUORSS-UHFFFAOYSA-N;AC7726;AKOS005257867;PS-7606;SY018210;CS-0314755;FT-0725065;A828394

Chemical Property of 2,5-Bis(trifluoromethyl)benzonitrile

Chemical Property:

• Refractive Index: 1.4210
• Boiling Point: 214.5 °C at 760 mmHg
• Flash Point: 83.5 °C
• PSA: 23.79000
• Density: 1.45 g/cm³
• LogP: 3.59588
• Storage Temp.: 2-8°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 239.01696807
• Heavy Atom Count: 16
• Complexity: 295

Purity/Quality:

99.5% ^*data from raw suppliers

2,5-Bis(trifluoromethyl)benzonitrile ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)C#N)C(F)(F)F

Technology Process of 2,5-Bis(trifluoromethyl)benzonitrile

There total 2 articles about 2,5-Bis(trifluoromethyl)benzonitrile 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:

2,5-bis(trifluoromethyl)aniline (328-93-8) + nickel cyanide (557-19-7) → 2,5-bis(trifluoromethyl)benzonitrile (51012-27-2)

Guidance literature:

2,5-bis(trifluoromethyl)aniline; With hydrogenchloride; sodium nitrite; In water; at 0 ℃; for 0.166667h;

nickel cyanide; In water; at 0 - 60 ℃; for 2.5h;

Reference yield:

→ 2,5-bis(trifluoromethyl)benzonitrile (51012-27-2)

Guidance literature:

2,5-Bis-(trichlormethyl)-benzonitril, HF;

Reference yield:

2,5-bis(trifluoromethyl)benzonitrile (51012-27-2) → 2,5-bis(trifluoromethyl)benzaldehyde (395-64-2)

Guidance literature:

2,5-bis(trifluoromethyl)benzonitrile; With diisobutylaluminium hydride; In toluene; at -80 - 50 ℃; for 3h;

With water; In toluene;

upstream raw materials:

2,5-bis(trifluoromethyl)aniline

nickel cyanide

Downstream raw materials:

2,5-bis(trifluoromethyl)benzaldehyde

Refernces

• 1、 -. "Process for producing trifluoromethylbenzylamines". . . Retrieved 2008/06/13.