Phenoxyacetonitrile

Base Information

• Chemical Name: Phenoxyacetonitrile
• CAS No.: 3598-14-9
• Molecular Formula: C8H7NO
• Molecular Weight: 133.15
• Hs Code.: 29269090
• European Community (EC) Number: 626-003-2
• NSC Number: 49354
• UNII: QU78TF2FK8
• DSSTox Substance ID: DTXSID60287158
• Nikkaji Number: J1.017.838J
• Wikidata: Q82023098
• Mol file: 3598-14-9.mol

Synonyms:Phenoxyacetonitrile;2-phenoxyacetonitrile;3598-14-9;Acetonitrile, phenoxy-;phenoxy-acetonitrile;MFCD00052017;NSC-49354;QU78TF2FK8;NSC49354;Phenoxyacetonitrile, 98%;UNII-QU78TF2FK8;SCHEMBL180023;DTXSID60287158;STR06531;Phenoxyacetonirile;STL581727;AKOS000189940;SY005439;CS-0136967;FT-0751344;P2217;EN300-32030;A874478;Z53792061

Chemical Property of Phenoxyacetonitrile

Chemical Property:

• Appearance/Colour: clear light yellow-brown liquid
• Vapor Pressure: 0.0381mmHg at 25°C
• Refractive Index: n20/D 1.524(lit.)
• Boiling Point: 240.4 °C at 760 mmHg
• Flash Point: 99.7 °C
• PSA: 33.02000
• Density: 1.079 g/cm³
• LogP: 1.58898
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 133.052763847
• Heavy Atom Count: 10
• Complexity: 129

Purity/Quality:

97% ^*data from raw suppliers

Phenoxyacetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• 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)OCC#N
• Uses: Phenoxyacetonitrile is a building block that has been used as a reactant for the preparation of [[(oxo)pyridazinyl]phenoxy]acetonitrile derivatives to be used as vasodilators. Phenoxyacetonitrile may be used in the synthesis of:2,4-dihydroxyphenoxyacetophenonesmethylthio(phenoxy)acetonitrile2,4-diamino-5-(3,4,5-trimethoxyphenoxy)pyrimidine

Technology Process of Phenoxyacetonitrile

There total 17 articles about Phenoxyacetonitrile 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: 90.1%

cyanomethyl bromide (590-17-0) + phenol (108-95-2,27073-41-2) → phenoxyacetonitrile (3598-14-9)

Guidance literature:

With potassium carbonate; In acetone; at 20 ℃;

DOI:10.1021/co400142t

Reference yield: 90.0%

P-toluenesulfonyl cyanide (19158-51-1) + methoxybenzene (100-66-3) → phenoxyacetonitrile (3598-14-9)

Guidance literature:

With tetrakis(tetrabutylammonium)decatungstate(VI); In water; acetonitrile; for 4h; Irradiation; Inert atmosphere;

DOI:10.1021/acs.orglett.1c01846

Reference yield: 84.0%

2-phenoxyethanal (2120-70-9) → phenoxyacetonitrile (3598-14-9)

Guidance literature:

With pyridine; hydroxylamine hydrochloride; titanium tetrachloride; at 40 ℃; Sealed tube;

DOI:10.1016/j.tetlet.2017.03.007

upstream raw materials:

phenoxyacetamide

chloroacetonitrile

phenol

Phenoxyacetyl chloride

Downstream raw materials:

1-phenoxy-hexan-2-one

1-phenoxy-2-butanone

1-phenoxy-2-pentanone

4-methyl-1-phenoxy-pent-4-en-2-one