2-Fluoro-6-(4-fluorophenoxy)benzonitrile

Base Information

• Chemical Name: 2-Fluoro-6-(4-fluorophenoxy)benzonitrile
• CAS No.: 175204-07-6
• Molecular Formula: C13H7F2NO
• Molecular Weight: 231.201
• Hs Code.: 2926907090
• DSSTox Substance ID: DTXSID80371987
• Wikidata: Q82159577
• Mol file: 175204-07-6.mol

Synonyms:2-fluoro-6-(4-fluorophenoxy)benzonitrile;175204-07-6;2-Cyano-3,4'-difluorodiphenyl ether;CDS1_000885;Maybridge1_005637;Oprea1_215696;DivK1c_001925;SCHEMBL2127151;HMS557I05;DTXSID80371987;NOPNZSQHYZPSSX-UHFFFAOYSA-N;MFCD00068202;MWP 01109;AKOS015911381;PS-7706;2-fluoro-6-(4fluorophenoxy)benzonitrile;2-fluoro-6-(4-fluorophenoxy) benzonitrile;FT-0612376;A811900;2-fluoro-6-(4-fluorophenoxy)benzonitrile, AldrichCPR

Chemical Property of 2-Fluoro-6-(4-fluorophenoxy)benzonitrile

Chemical Property:

• Vapor Pressure: 0.000779mmHg at 25°C
• Melting Point: 73 °C
• Refractive Index: 1.573
• Boiling Point: 306.3 °C at 760mmHg
• Flash Point: 139 °C
• PSA: 33.02000
• Density: 1.31 g/cm³
• LogP: 3.62878
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 231.04957017
• Heavy Atom Count: 17
• Complexity: 293

Purity/Quality:

98%min ^*data from raw suppliers

2-Fluoro-6-(4-fluorophenoxy)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,N
• Statements: 20/21/22-36/37/38-50-41-37/38
• Safety Statements: 22-36/37/39-61-39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)F)C#N)OC2=CC=C(C=C2)F

Technology Process of 2-Fluoro-6-(4-fluorophenoxy)benzonitrile

There total 3 articles about 2-Fluoro-6-(4-fluorophenoxy)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: 84.0%

C25H15FNOS2(1+)*BF4(1-) → 2-fluoro-6-(p-fluorophenoxy)benzonitrile (175204-07-6)

Guidance literature:

With tetrakis(acetonitrile)copper(I)tetrafluoroborate; [4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]bis{3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-κN]phenyl-κC}iridium(III) hexafluorophosphate; cesium fluoride; In acetone; at 30 ℃; for 20h; Sealed tube; Irradiation;

Reference yield: 84.0%

C25H15FNOS2(1+) → 2-fluoro-6-(p-fluorophenoxy)benzonitrile (175204-07-6)

Guidance literature:

With tetrakis(acetonitrile)copper(I)tetrafluoroborate; [4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]bis{3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-κN]phenyl-κC}iridium(III) hexafluorophosphate; Irradiation;

DOI:10.1038/s41557-019-0353-3

Reference yield:

4-Fluorophenol (371-41-5) + 2,6 difluorobenzonitrile (1897-52-5) → 2-fluoro-6-(p-fluorophenoxy)benzonitrile (175204-07-6)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; at 0 - 20 ℃;

DOI:10.1021/jm061475p

upstream raw materials:

4-Fluorophenol

2,6 difluorobenzonitrile

Downstream raw materials:

ethyl 5-(p-fluorophenoxy)-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-3-quinolinecarboxylate

4-(4-fluorophenoxy)-1H-indazol-3-amine

Refernces

• 1、 -. "REAGENTS AND PROCESS FOR DIRECT C-H FUNCTIONALIZATION". Page/Page column 94; 95. . Retrieved 2020/06/01.