Ethyl 3-(4-cyanophenyl)propanoate

Base Information

• Chemical Name: Ethyl 3-(4-cyanophenyl)propanoate
• CAS No.: 116460-89-0
• Molecular Formula: C12H13NO2
• Molecular Weight: 203.241
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID70465768
• Nikkaji Number: J698.949G
• Wikidata: Q72473963
• Mol file: 116460-89-0.mol

Synonyms:ethyl 3-(4-cyanophenyl)propanoate;116460-89-0;3-(4-CYANO-PHENYL)-PROPIONIC ACID ETHYL ESTER;Ethyl3-(4-cyanophenyl)propanoate;ethyl 3-(4-cyanophenyl)propionate;Benzenepropanoic acid,4-cyano-,ethyl ester;SCHEMBL4506493;DTXSID70465768;HMUZQCWYRBYXOT-UHFFFAOYSA-N;MFCD08234822;AKOS015910560;MB05758;3-(4-Cyanophenyl)propanoic acid ethyl ester;3-(4-Cyanophenyl)propionic acid ethyl ester;CS-0318762;FT-0756317;Benzenepropanoic acid, 4-cyano-, ethyl ester

Chemical Property of Ethyl 3-(4-cyanophenyl)propanoate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.519
• Boiling Point: 321.735 °C at 760 mmHg
• Flash Point: 150.856 °C
• PSA: 50.09000
• Density: 1.096 g/cm³
• LogP: 2.05398
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 203.094628657
• Heavy Atom Count: 15
• Complexity: 246

Purity/Quality:

97% ^*data from raw suppliers

Ethyl3-(4-Cyanophenyl)propanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCC1=CC=C(C=C1)C#N

Technology Process of Ethyl 3-(4-cyanophenyl)propanoate

There total 17 articles about Ethyl 3-(4-cyanophenyl)propanoate 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: 99.0%

3-(4-cyano-phenyl)-2-propenoic acid ethyl ester (20655-58-7) → 3-(4-cyano-phenyl)-propionic acid ethyl ester (116460-89-0)

Guidance literature:

With formic acid; triethylamine; palladium 10% on activated carbon; In ethyl acetate; Heating / reflux;

Reference yield: 98.0%

ethyl (E)-4-cyanocinnamate (20655-58-7,92636-30-1,62174-99-6) → 3-(4-cyano-phenyl)-propionic acid ethyl ester (116460-89-0)

Guidance literature:

palladium-carbon; In tetrahydrofuran;

Reference yield: 95.0%

acrylaldehyde diethyl acetal (3054-95-3) + 4-bromobenzenecarbonitrile (623-00-7) → 3-(4-cyano-phenyl)-propionic acid ethyl ester (116460-89-0)

Guidance literature:

acrylaldehyde diethyl acetal; 4-bromobenzenecarbonitrile; With N-Methyldicyclohexylamine; tetrabutylammomium bromide; In N,N-dimethyl-formamide; at 120 ℃; for 4h;

With hydrogenchloride; In water; ethyl acetate; at 20 ℃; chemospecific reaction;

DOI:10.1002/ejoc.200800047

upstream raw materials:

3-(4-cyano-phenyl)-2-propenoic acid ethyl ester

ethyl 3-iodopropanoate

4-cyanophenylzinc bromide

ethyl (E)-4-cyanocinnamate

Downstream raw materials:

4-(3-Hydroxypropyl)benzonitrile

(4-cyanophenyl)propionic acid

3-(4-cyanophenyl)-N-methyl-N-(2-hydroxyethyl)propanamide

4-[(2-{[2-(4-{[4-chloro-3-(trifluoromethyl)phenyl]oxy}phenyl)ethyl]thio}-4-oxo-1,4-dihydro-5-pyrimidinyl)methyl]benzonitrile