3-Phenoxypropanenitrile

Base Information

• Chemical Name: 3-Phenoxypropanenitrile
• CAS No.: 3055-86-5
• Molecular Formula: C9H9 N O
• Molecular Weight: 147.177
• Hs Code.: 2926909090
• European Community (EC) Number: 221-278-1
• NSC Number: 108215
• DSSTox Substance ID: DTXSID20184639
• Nikkaji Number: J205.360H
• Wikidata: Q83055549
• ChEMBL ID: CHEMBL4542940
• Mol file: 3055-86-5.mol

Synonyms:3-phenoxypropanenitrile;3-Phenoxypropionitrile;3055-86-5;3-Phenoxypropiononitrile;Propanenitrile, 3-phenoxy-;EINECS 221-278-1;MFCD00013822;NSC108215;3-phenoxy-propionitrile;beta-Phenoxypropionitrile;Propanenitrile,3-phenoxy-;SCHEMBL38671;3-Phenoxypropionitrile, 98%;CHEMBL4542940;AML0036;DTXSID20184639;HMS1784J17;AB7705;STL355193;AKOS000120924;NSC 108215;NSC-108215;TS-01924;A5728;CS-0204565;FT-0634622;P1426;EN300-16183;A820431;J-018011;Z54337114;1-(4-aminophenyl)pyrrole-2,5-dione

Chemical Property of 3-Phenoxypropanenitrile

Chemical Property:

• Vapor Pressure: 0.00276mmHg at 25°C
• Melting Point: 58-61 °C(lit.)
• Boiling Point: 120 °C / 2mmHg
• Flash Point: 120.1°C
• PSA: 33.02000
• Density: 1.052g/cm³
• LogP: 1.97908
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: slightly sol. in Methanol
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 147.068413911
• Heavy Atom Count: 11
• Complexity: 141

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Phenoxypropanenitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OCCC#N
• Uses: 3-Phenoxypropionitrile may be used as a starting material in the synthesis of a phenol novolak-type polymer.

Technology Process of 3-Phenoxypropanenitrile

There total 9 articles about 3-Phenoxypropanenitrile 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%

acrylonitrile (107-13-1,25014-41-9) + phenol (108-95-2,27073-41-2) → 3-phenoxypropionitrile (3055-86-5)

Guidance literature:

With triethylamine; In acetonitrile; for 12h; Reflux;

DOI:10.1021/acs.joc.8b02507

Reference yield: 68.0%

acrylonitrile (107-13-1,25014-41-9) + phenol (108-95-2,27073-41-2) → 3-phenoxypropionitrile (3055-86-5) + 3-Hydroxypropionitrile (109-78-4)

Guidance literature:

With tetramethyl ammoniumhydroxide; In water; at 60 ℃; for 0.5h; Temperature; Reagent/catalyst; Time; Microwave irradiation;

DOI:10.1080/00397911.2016.1155714

Reference yield: 60.0%

4-phenoxybutylnitrile (51992-34-8) → 3-phenoxypropionitrile (3055-86-5)

Guidance literature:

With sodium hypochlorite; tetra(n-butyl)ammonium hydrogensulfate; sodium phosphate; sodium bromide; In water; benzene; for 0.75h; Ambient temperature;

DOI:10.1055/s-1994-25651

upstream raw materials:

acrylonitrile

phenol

sodium phenoxide

bromopropionitrile

Downstream raw materials:

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

3-phenoxypropanoic acid

3-phenoxypropionaldehyde

1-Phenoxy-2-cyan-nonan

Refernces

• 1、 Bachman,Levine. "-". . p. 599. Retrieved 1948.
• 2、 Begum, Ayisha F.,Balasubramanian, Kalpattu K.,Shanmugasundaram, Bhagavathy. "Acid activated montmorillonite K-10 mediated intramolecular acylation: Simple and convenient synthesis of 4-chromanones". . . Retrieved 2021/09/13.