4-Fluoro-3-(trifluoromethyl)benzonitrile

Base Information

• Chemical Name: 4-Fluoro-3-(trifluoromethyl)benzonitrile
• CAS No.: 67515-59-7
• Molecular Formula: C8H3F4N
• Molecular Weight: 189.112
• Hs Code.: 29269090
• Mol file: 67515-59-7.mol

Synonyms:3-Trifluoromethyl-4-fluorobenzonitrile;2-Fluoro-5-cyanobenzotrifluoride;

Chemical Property of 4-Fluoro-3-(trifluoromethyl)benzonitrile

Chemical Property:

• Appearance/Colour: off white crystalline
• Vapor Pressure: 0.291mmHg at 25°C
• Melting Point: 66 °C
• Refractive Index: 1.443
• Boiling Point: 202.5 °C at 760 mmHg
• Flash Point: 96.5 °C
• PSA: 23.79000
• Density: 1.37 g/cm³
• LogP: 2.71618
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water.

Purity/Quality:

99% ^*data from raw suppliers

4-Fluoro-3-trifluoromethylbenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,Xn,Xi
• Hazard Codes: T,Xi,Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39-45-36-36/37-23-9

MSDS Files:

SDS file from LookChem

Useful:

• Uses: It finds it uses as a pharmaceutical intermediate.

Technology Process of 4-Fluoro-3-(trifluoromethyl)benzonitrile

There total 5 articles about 4-Fluoro-3-(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: 99.0%

[(4-chlorophenyl)thio]pentafluorobenzene (16495-77-5) + C15H7F3N2O → 4-Fluoro-3-(trifluoromethyl)benzonitrile (67515-59-7) + 1-[(4-chlorophenyl)thio]-4-[(4-cyanophenyl)oxy]-2,3,5,6-tetrafluorobenzene

Guidance literature:

With bis[1,2-bis(diphenylphosphino)benzene]hydriderhodium(I); In chlorobenzene; for 3h; Inert atmosphere; Reflux;

DOI:10.1039/c6cc05400e

Reference yield: 47.0%

Bromotrifluoromethane (75-63-8) + 4-fluorobenzonitrile (1194-02-1,143234-87-1) → 4-Fluoro-3-(trifluoromethyl)benzonitrile (67515-59-7)

Guidance literature:

With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; palladium diacetate; caesium carbonate; catacxium A; In acetone; at 130 ℃; for 50h; regioselective reaction; Inert atmosphere; Autoclave;

DOI:10.1002/anie.201511131

Reference yield:

4-fluorobenzonitrile (1194-02-1,143234-87-1) + trifluoroacetic acid (76-05-1) → 4-Fluoro-3-(trifluoromethyl)benzonitrile (67515-59-7) + 4-fluoro-2-(trifluoromethyl)benzonitrile (194853-86-6)

Guidance literature:

With dipotassium peroxodisulfate; sulfuric acid; sodium carbonate; silver carbonate; In dichloromethane; at 120 ℃; for 10h; Schlenk technique; Sealed tube;

DOI:10.1021/ol503189j

upstream raw materials:

4-Fluoro-3-trifluoromethylaniline

4-fluorobenzonitrile

trifluoroacetic acid

Bromotrifluoromethane

Downstream raw materials:

4-(8-azabicyclo[3.2.1]oct-8-yl)-3-(trifluoromethyl)benzonitrile

4-(8-azabicyclo[3.2.1]oct-8-yl)-3-(trifluoromethyl)benzylamine

4-azepan-1-yl-3-(trifluoromethyl)benzylamine

3-trifluoromethyl-4-(2-(S)-butoxy)benzoic acid