Ethyl 2-(3-chlorophenyl)-2-cyanoacetate

Base Information

• Chemical Name: Ethyl 2-(3-chlorophenyl)-2-cyanoacetate
• CAS No.: 92847-34-2
• Molecular Formula: C11H10ClNO2
• Molecular Weight: 223.659
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID40556051
• Nikkaji Number: J2.205.271C
• Mol file: 92847-34-2.mol

Synonyms:ethyl 2-(3-chlorophenyl)-2-cyanoacetate;92847-34-2;(3-chloro-phenyl)-cyano-acetic acid ethyl ester;ETHYL 2-CYANO-2-(3-CHLOROPHENYL)ACETATE;SCHEMBL3270887;DTXSID40556051;YRJLGZCWCQCFIC-UHFFFAOYSA-N;MFCD03412570;Ethyl (3-chlorophenyl)(cyano)acetate;AKOS005259682;SB39995;ethyl2-(3-chlorophenyl)-2-cyanoacetate;CS-0312382;A1-23058

Chemical Property of Ethyl 2-(3-chlorophenyl)-2-cyanoacetate

Chemical Property:

• PSA: 50.09000
• LogP: 2.51028
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 223.0400063
• Heavy Atom Count: 15
• Complexity: 271

Purity/Quality:

99% ^*data from raw suppliers

Ethyl 2-(3-chlorophenyl)-2-cyanoacetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Ethyl 2-(3-chlorophenyl)-2-cyanoacetate

There total 5 articles about Ethyl 2-(3-chlorophenyl)-2-cyanoacetate 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: 86.0%

meta-dichlorobenzene(tricarbonyl)chromium (86409-61-2) + ethyl 2-cyanoacetate (105-56-6) → ethyl α-(3-chlorophenyl)-α-cyanoacetate (92847-34-2)

Guidance literature:

With potassium hydroxide; iodine; In diethyl ether; dimethyl sulfoxide; addn. of NCCH2COOC2H5 to mixt. of Cr(CO)3-complex/powd. KOH in DMSO (stirring), warming (45°C, 2.5 h), diln. with aq. HCl, extn. with Et2O, treating with excess I2 (room temp., 3 h); distn. (reduced pressure);

Reference yield: 85.0%

3-chloro-benzeneacetonitrile (1529-41-5) + Diethyl carbonate (105-58-8,76619-83-5) → ethyl α-(3-chlorophenyl)-α-cyanoacetate (92847-34-2)

Guidance literature:

3-chloro-benzeneacetonitrile; With sodium hydride; In tetrahydrofuran; mineral oil; at 0 - 20 ℃; for 1h;

Diethyl carbonate; In tetrahydrofuran; mineral oil; for 0.5h;

Reference yield:

ethyl 2-cyanoacetate (105-56-6) → ethyl α-(3-chlorophenyl)-α-cyanoacetate (92847-34-2)

Guidance literature:

With potassium hydroxide; iodine; Yield given. Multistep reaction; 1.) DMSO, 45 deg C, 2.5 h, 2.) Et₂O, 25 deg C, 3 h;

upstream raw materials:

3-chloro-benzeneacetonitrile

Diethyl carbonate

ethyl 2-cyanoacetate

1-chloro-3-methylbenzene

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