2-Fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile

Base Information

• Chemical Name: 2-Fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile
• CAS No.: 119584-74-6
• Molecular Formula: C9H5F4NO
• Molecular Weight: 219.138
• Hs Code.: 2926909090
• European Community (EC) Number: 670-576-1
• DSSTox Substance ID: DTXSID60372114
• Nikkaji Number: J433.326H
• Wikidata: Q82159707
• Mol file: 119584-74-6.mol

Synonyms:2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile;119584-74-6;2-fluoro-6-(2,2,2-trifluoroethoxy)benzenecarbonitrile;C9H5F4NO;Benzonitrile,2-fluoro-6-(2,2,2-trifluoroethoxy)-;CDS1_000751;Maybridge1_005503;DivK1c_001791;SCHEMBL1154555;HMS557C03;DTXSID60372114;MFCD00068210;AKOS005072577;FA-0838;CS-0321222;FT-0612373;2-(2,2,2-Trifluoroethoxy)-6-fluorobenzonitrile;A804320;J-509470;2-Fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile, AldrichCPR

Chemical Property of 2-Fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile

Chemical Property:

• Vapor Pressure: 0.0604mmHg at 25°C
• Melting Point: 88 °C
• Refractive Index: 1.448
• Boiling Point: 232 °C at 760mmHg
• Flash Point: 94.1 °C
• PSA: 33.02000
• Density: 1.37 g/cm³
• LogP: 2.63848
• Storage Temp.: 2-8°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 219.03072643
• Heavy Atom Count: 15
• Complexity: 257

Purity/Quality:

98%min ^*data from raw suppliers

2-Fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 20/21/22-36/37/38-25
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile

There total 2 articles about 2-Fluoro-6-(2,2,2-trifluoroethoxy)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: 80.0%

2,2,2-trifluoroethanol (75-89-8) + 2,6 difluorobenzonitrile (1897-52-5) → 2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile (119584-74-6)

Guidance literature:

With caesium carbonate; In N,N-dimethyl acetamide; for 24h; Ambient temperature;

Reference yield:

→ 2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile (119584-74-6)

Guidance literature:

With sodium hydride; In tetrahydrofuran; at 0 ℃; for 0.166667h;

In tetrahydrofuran; at 20 ℃; for 10h;

Reference yield: 94.0%

2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile (119584-74-6) → 2-fluoro-6-(2,2,2-trifluoroethoxy)benzaldehyde (907609-06-7)

Guidance literature:

2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile; With diisobutylaluminium hydride; In toluene; at -78 - 25 ℃; for 16h;

With methanol; In toluene; for 0.166667h;

With hydrogenchloride; water; sodium hydrogencarbonate; more than 3 stages;

upstream raw materials:

2,2,2-trifluoroethanol

2,6 difluorobenzonitrile

Downstream raw materials:

5-(2,2,2-trifluoroethoxy)-2,4-diaminoquinazoline

2-fluoro-6-(2,2,2-trifluoroethoxy)benzaldehyde

Refernces

• 1、 Chao, Bo,Tong, Xian-Kun,Tang, Wei,Li, De-Wen,He, Pei-Lan,Garcia, Jean-Michel,Zeng, Li-Min,Gao, An-Hui,Yang, Li,Li, Jia,Nan, Fa-Jun,Jacobs, Michael,Altmeyer, Ralf,Zuo, Jian-Ping,Hu, You-Hong. "Discovery and optimization of 2,4-diaminoquinazoline derivatives as a new class of potent dengue virus inhibitors". experimental part. p. 3135 - 3143. Retrieved 2012/06/01.