2-(4-Chlorophenyl)-4,4-diethoxy-3-oxobutanenitrile

Base Information

• Chemical Name: 2-(4-Chlorophenyl)-4,4-diethoxy-3-oxobutanenitrile
• CAS No.: 17005-27-5
• Molecular Formula: C14H16ClNO3
• Molecular Weight: 281.7347
• NSC Number: 101195
• DSSTox Substance ID: DTXSID90295327
• Mol file: 17005-27-5.mol

Synonyms:17005-27-5;2-(4-chlorophenyl)-4,4-diethoxy-3-oxobutanenitrile;NSC101195;NCIOpen2_006854;DTXSID90295327;NSC-101195

Chemical Property of 2-(4-Chlorophenyl)-4,4-diethoxy-3-oxobutanenitrile

Chemical Property:

• Vapor Pressure: 1.37E-06mmHg at 25°C
• Boiling Point: 399.5°Cat760mmHg
• Flash Point: 195.4°C
• Density: 1.185g/cm³
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 281.0818711
• Heavy Atom Count: 19
• Complexity: 325

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(4-Chlorophenyl)-4,4-diethoxy-3-oxobutanenitrile

There total 2 articles about 2-(4-Chlorophenyl)-4,4-diethoxy-3-oxobutanenitrile 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:

potassium cyanide + C13H16Cl2O3 → 1-(4-Chlor-phenyl)-1-cyan-3,3-diethoxy-aceton (17005-27-5)

Guidance literature:

In N,N-dimethyl-formamide; for 6h;

DOI:10.1134/S1070363217120234

Reference yield:

→ 1-(4-Chlor-phenyl)-1-cyan-3,3-diethoxy-aceton (17005-27-5)

Guidance literature:

Diethoxyessigsaeure-ethylester, 1) 4-Chlor-phenylacetonitril/Bzl. (5grad), 2) NaH/Mineraloel (0grad, 30 min; 20grad, 30 min; Sdt., 1h);

Reference yield:

1-(4-Chlor-phenyl)-1-cyan-3,3-diethoxy-aceton (17005-27-5) → potassium 1-(4-chlorophenyl)-1-cyano-3,3-diethoxyprop-1-en-2-olate

Guidance literature:

With potassium cyanide; In N,N-dimethyl-formamide; for 6h;

DOI:10.1134/S1070363217120234