3-(2-Fluorophenoxy)propanenitrile

Base Information

• Chemical Name: 3-(2-Fluorophenoxy)propanenitrile
• CAS No.: 111140-91-1
• Molecular Formula: C₉H₈FNO
• Molecular Weight: 165.167
• DSSTox Substance ID: DTXSID70366680
• Wikidata: Q82152028
• Mol file: 111140-91-1.mol

Synonyms:3-(2-fluorophenoxy)propanenitrile;111140-91-1;3-(2-fluorophenoxy)-propionitrile;F1575-0090;SCHEMBL4597591;3-(2-fluorophenoxy)propionitrile;DTXSID70366680;JNHSOIPTJHZTJB-UHFFFAOYSA-N;3-(2-Fluoro-phenoxy)propanenitrile;AKOS000178332;TS-02206;CS-0248548;EN300-40186;J-002529;Z54556757

Chemical Property of 3-(2-Fluorophenoxy)propanenitrile

Chemical Property:

• PSA: 33.02000
• LogP: 2.11818
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 165.058992041
• Heavy Atom Count: 12
• Complexity: 175

Purity/Quality:

97% ^*data from raw suppliers

3-(2-Fluorophenoxy)propanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(2-Fluorophenoxy)propanenitrile

There total 1 articles about 3-(2-Fluorophenoxy)propanenitrile 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-fluorophenol (367-12-4) + acrylonitrile (107-13-1,25014-41-9) → 3-(2-fluorophenoxy)propanenitrile (111140-91-1)

Guidance literature:

2-fluorophenol; acrylonitrile; With N-benzyl-trimethylammonium hydroxide; at 80 ℃; for 96h;

With hydrogenchloride; water; at 0 ℃; for 0.166667h;

Reference yield: 59.0%

3-(2-fluorophenoxy)propanenitrile (111140-91-1) → 3-(2-fluorophenoxy)propanoic acid (2967-72-8)

Guidance literature:

DOI:10.1021/jm00396a037

Reference yield:

3-(2-fluorophenoxy)propanenitrile (111140-91-1) → 8-fluoro-2,3-dihydro-4-H-1-benzopyran-4-one (111141-00-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 59 percent

2: 86 percent

DOI:10.1021/jm00396a037

upstream raw materials:

2-fluorophenol

acrylonitrile

Downstream raw materials:

3-(2-fluorophenoxy)propanoic acid

8-fluoro-2,3-dihydro-4-H-1-benzopyran-4-one

Refernces

• 1、 -. "ALKYLIDENE TETRAHYDRONAPHTHALENE DERIVATIVES, METHOD FOR THEIR PRODUCTION AND THEIR USE AS ANTI-INFLAMMATORY AGENTS". Page/Page column 52-54. . Retrieved 2010/10/20.