3-(2,4-Dimethoxyphenyl)-3-oxopropanenitrile

Base Information

• Chemical Name: 3-(2,4-Dimethoxyphenyl)-3-oxopropanenitrile
• CAS No.: 76569-43-2
• Molecular Formula: C11H11 N O3
• Molecular Weight: 205.213
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID20504813
• Wikidata: Q82359563
• Mol file: 76569-43-2.mol

Synonyms:3-(2,4-dimethoxyphenyl)-3-oxopropanenitrile;76569-43-2;2,4-Dimethoxybenzoylacetonitrile;2,4-Dimethoxy-b-oxo-benzenepropanenitrile;MFCD02260816;2,4-dimethoxbenzoylacetonitrile;SCHEMBL23292497;DTXSID20504813;ZLENRTUQTZZRDG-UHFFFAOYSA-N;BDA56943;AKOS000197076;AB92946;NCGC00342813-01;A9702;CS-0313886;FT-0604177;F79414;AB01334391-02

Chemical Property of 3-(2,4-Dimethoxyphenyl)-3-oxopropanenitrile

Chemical Property:

• Vapor Pressure: 1.14E-06mmHg at 25°C
• Refractive Index: 1.517
• Boiling Point: 401.9°C at 760 mmHg
• Flash Point: 175.8°C
• PSA: 59.32000
• Density: 1.147g/cm³
• LogP: 1.80018
• Storage Temp.: 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 205.07389321
• Heavy Atom Count: 15
• Complexity: 268

Purity/Quality:

97% ^*data from raw suppliers

2,4-Dimethoxy-b-oxo-benzenepropanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=C(C=C1)C(=O)CC#N)OC

Technology Process of 3-(2,4-Dimethoxyphenyl)-3-oxopropanenitrile

There total 7 articles about 3-(2,4-Dimethoxyphenyl)-3-oxopropanenitrile 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: 68.0%

potassium cyanide + 2,4-Dimethoxybenzaldehyde (613-45-6) → 2,4-dimethoxybenzoylacetonitrile (76569-43-2)

Guidance literature:

In ethanol; water; at 80 ℃; for 0.5h; Inert atmosphere;

DOI:10.1002/chem.201302117

Reference yield: 63.0%

5-(2,4-dimethoxyphenyl)isoxazole → 2,4-dimethoxybenzoylacetonitrile (76569-43-2)

Guidance literature:

With sodium ethanolate; In ethanol; at 20 ℃; for 6h;

DOI:10.1002/ejoc.201600178

Reference yield: 62.0%

→ 2,4-dimethoxybenzoylacetonitrile (76569-43-2)

Guidance literature:

upstream raw materials:

methyl 2, 4-dimethoxybenzoate

acetonitrile

malononitrile

1,3-Dimethoxybenzene

Downstream raw materials:

3-(2,4-dimethoxyphenyl)isoxazol-5-amine

5-(2,4-dimethoxyphenyl)furan-2,3,4-tricarbonitrile

6-chloromethyl-4-(2,4-dimethoxy-phenyl)-2,3-dimethyl-thieno[2,3-b]pyridine-5-carboxylic acid ethyl ester