3-Fluoro-4-(trifluoromethoxy)benzonitrile

Base Information

• Chemical Name: 3-Fluoro-4-(trifluoromethoxy)benzonitrile
• CAS No.: 886498-94-8
• Molecular Formula: C₈H₃F₄NO
• Molecular Weight: 205.112
• Hs Code.: 2926907090
• DSSTox Substance ID: DTXSID601272444
• Mol file: 886498-94-8.mol

Synonyms:3-Fluoro-4-(trifluoromethoxy)benzonitrile;886498-94-8;MFCD06660203;SCHEMBL524595;DTXSID601272444;AKOS005255388;PS-8113;3-fluoro-4-trifluoromethoxy-benzonitrile;4-trifluoromethoxy-3-fluoro-benzonitrile;DB-136553;CS-0322080;E84069

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

Chemical Property:

• Refractive Index: 1.4415
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 205.01507637
• Heavy Atom Count: 14
• Complexity: 244

Purity/Quality:

97% ^*data from raw suppliers

3-Fluoro-4-(trifluoromethoxy)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 1 articles about 3-Fluoro-4-(trifluoromethoxy)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:

4-bromo-2-fluoro-1-(trifluoromethoxy)benzene (105529-58-6) + copper(l) cyanide → 3-fluoro-4-(trifluoromethoxy)benzonitrile (886498-94-8)

Guidance literature:

In N,N-dimethyl acetamide; at 140 - 150 ℃;

Reference yield: 72.0%

diethyl 1-amino-3-(propan-2-yl)-1H-pyrrole-2,4-dicarboxylate (651744-39-7) + 3-fluoro-4-(trifluoromethoxy)benzonitrile (886498-94-8) → ethyl 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-oxo-5-(propan-2-yl)-3,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

Guidance literature:

With potassium tert-butylate; In tert-butyl alcohol; at 90 ℃; Microbiological reaction;

Reference yield: 42.0%

2-methylnicotinic acid (3222-56-8) + 3-fluoro-4-(trifluoromethoxy)benzonitrile (886498-94-8) → 7-(3-fluoro-4-trifluoromethoxy-phenyl)-[1.6]naphthyridine-5-ol (1319736-88-3)

Guidance literature:

2-methylnicotinic acid; With lithium diisopropyl amide; In tetrahydrofuran; n-heptane; ethylbenzene; at -70 - 0 ℃; for 1.66667h; Inert atmosphere;

3-fluoro-4-(trifluoromethoxy)benzonitrile; In tetrahydrofuran; n-heptane; ethylbenzene; at -70 - 20 ℃; Inert atmosphere;

upstream raw materials:

4-bromo-2-fluoro-1-(trifluoromethoxy)benzene

Downstream raw materials:

7-(3-fluoro-4-trifluoromethoxy-phenyl)-[1.6]naphthyridine-5-ol

7-(3-methoxy-4-trifluoromethoxy-phenyl)-[1.6]naphthyridine-5-ol

5-chloro-7-(4-(trifluoromethoxy)phenyl)-1,6-naphthyridine

(R)-4-((R)-1-(7-(3-fluoro-4-(trifluoromethoxy)phenyl)-1,6-naphthyridine-5-yloxy)ethyl)pyrrolidine-2-one

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