3-(4-Fluorophenoxy)propanenitrile

Base Information

• Chemical Name: 3-(4-Fluorophenoxy)propanenitrile
• CAS No.: 85169-02-4
• Molecular Formula: C9H8FNO
• Molecular Weight: 165.167
• Hs Code.: 2926909090
• European Community (EC) Number: 285-945-9
• DSSTox Substance ID: DTXSID60234329
• Nikkaji Number: J309.885K
• Wikidata: Q83116083
• Mol file: 85169-02-4.mol

Synonyms:3-(4-fluorophenoxy)propanenitrile;85169-02-4;3-(4-Fluorophenoxy)propionitrile;EINECS 285-945-9;3-(4-Fluorophenoxy)propiononitrile;3-(4-Fluoro-phenoxy)-propionitrile;3-(4-fluoro-phenoxy)propionitrile;SCHEMBL9785630;DTXSID60234329;MSQBUHCLFYFIGC-UHFFFAOYSA-N;3-(4-Fluorophenoxy)-propionitrile;beta-(p-fluorophenoxy)propionitrile;MFCD01569391;AKOS000186143;AS-6418;3-(4-Fluorophenoxy)propionitrile, 97%;CS-0257134;FT-0747476;3-(4-FLUOROPHENOXY)PROPIONITRILE 97;EN300-66245;A863674;Z54337110

Chemical Property of 3-(4-Fluorophenoxy)propanenitrile

Chemical Property:

• Vapor Pressure: 0.000982mmHg at 25°C
• Refractive Index: n20/D 1.501(lit.)
• Boiling Point: 274 °C(lit.)
• Flash Point: >230 °F
• PSA: 33.02000
• Density: 1.165 g/mL at 25 °C(lit.)
• LogP: 2.11818
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 165.058992041
• Heavy Atom Count: 12
• Complexity: 167

Purity/Quality:

97% ^*data from raw suppliers

3-(4-Fluorophenoxy)propanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1OCCC#N)F

Technology Process of 3-(4-Fluorophenoxy)propanenitrile

There total 2 articles about 3-(4-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: 85.0%

copper(II) hydroxide + 4-Fluorophenol (371-41-5) + acrylonitrile (107-13-1,25014-41-9) → 3-(4-fluoro-phenoxy)propionitrile (85169-02-4)

Guidance literature:

With hydrogenchloride; sodium hydroxide;

Reference yield: 81.0%

4-Fluorophenol (371-41-5) + acrylonitrile (107-13-1,25014-41-9) → 3-(4-fluoro-phenoxy)propionitrile (85169-02-4)

Guidance literature:

With N-benzyl-trimethylammonium hydroxide; for 39h; Heating;

DOI:10.1021/jm00149a030

Reference yield: 95.0%

3-(4-fluoro-phenoxy)propionitrile (85169-02-4) → 3-(4-fluoro-phenoxy)propionic acid (1579-78-8)

Guidance literature:

With hydrogenchloride; In water; at 80 - 90 ℃;

DOI:10.1016/j.tetlet.2021.153372

upstream raw materials:

4-Fluorophenol

acrylonitrile

Downstream raw materials:

3-(4-fluoro-phenoxy)propionic acid

3-(4-fluorophenoxy)propan-1-amine

(+/-)-sorbinil

6-fluoro-4-chromanone