4-Phenoxybutyronitrile

Base Information

• Chemical Name: 4-Phenoxybutyronitrile
• CAS No.: 2243-43-8
• Molecular Formula: C10H11 N O
• Molecular Weight: 161.203
• Hs Code.: 2926909090
• European Community (EC) Number: 218-812-0
• NSC Number: 1845
• UNII: F3XR56M5Y6
• DSSTox Substance ID: DTXSID80176954
• Nikkaji Number: J134.790J
• Wikidata: Q83047281
• Mol file: 2243-43-8.mol

Synonyms:4-phenoxybutanenitrile;4-Phenoxybutyronitrile;2243-43-8;F3XR56M5Y6;NSC-1845;EINECS 218-812-0;NSC1845;gamma-phenoxybutyronitrile;Butanenitrile, 4-phenoxy-;UNII-F3XR56M5Y6;SCHEMBL7501215;DTXSID80176954;HMS1767G01;CAA24343;NSC 1845;MFCD07352286;AKOS000172825;CS-0360496;Z54446528

Chemical Property of 4-Phenoxybutyronitrile

Chemical Property:

• Vapor Pressure: 0.0023mmHg at 25°C
• Melting Point: 45.5°C
• Refractive Index: 1.5200 (estimate)
• Boiling Point: 288.7°Cat760mmHg
• Flash Point: 121.5°C
• PSA: 33.02000
• Density: 1.031g/cm³
• LogP: 2.36918
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 161.084063974
• Heavy Atom Count: 12
• Complexity: 153

Purity/Quality:

99% ^*data from raw suppliers

4-Phenoxybutanenitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Phenoxybutyronitrile

There total 21 articles about 4-Phenoxybutyronitrile 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: 95.0%

sodium cyanide (143-33-9,25596-52-5) + 3-phenoxypropyl bromide (588-63-6) → 4-phenoxybutyronitrile (2243-43-8)

Guidance literature:

In dimethyl sulfoxide; at 80 ℃; for 12h;

DOI:10.1080/00304940309355861

Reference yield: 88.0%

4-bromophenyl butyl ether (1200-03-9) → 4-phenoxybutyronitrile (2243-43-8)

Guidance literature:

With sodium azide; palladium diacetate; XPhos; In acetone; at 80 ℃; for 8h; Inert atmosphere;

DOI:10.1039/c5cc03429a

Reference yield: 84.0%

4-(4-chlorophenoxy)butyronitrile (501941-41-9) → 4-phenoxybutyronitrile (2243-43-8)

Guidance literature:

4-(4-chlorophenoxy)butyronitrile; With palladium dichloride; In water; at 50 ℃; for 0.0333333h;

With 1,1,3,3-Tetramethyldisiloxane; for 0.966667h;

DOI:10.1021/ol5037369

upstream raw materials:

4-Chlorobutyronitrile

sodium phenoxide

3-cyanopropanoyl chloride

ethanol

Downstream raw materials:

1-phenoxyoctan-4-one

1-(4-phenoxy-butyl)-pyrrolidine

4-phenoxybutyraldehyde

4-phenoxybutylamine