Diethyl 3-cyano-3-(3,4-dichlorophenyl)pentanedioate

Base Information

• Chemical Name: Diethyl 3-cyano-3-(3,4-dichlorophenyl)pentanedioate
• CAS No.: 40878-10-2
• Molecular Formula: C16H17Cl2NO4
• Molecular Weight: 358.221
• DSSTox Substance ID: DTXSID90708902
• Wikidata: Q82643523
• Mol file: 40878-10-2.mol

Synonyms:Diethyl 3-cyano-3-(3,4-dichlorophenyl)pentanedioate;40878-10-2;SCHEMBL6999249;DTXSID90708902;MOLWDHUTJGGDTJ-UHFFFAOYSA-N;3-cyano-3-(3,4-dichloro-phenyl)-pentanedioic diethyl ester;Diethyl 3-cyano-3-(3,4-dichlorophenyl)pentane-1,5-dioate;3-cyano-3-(3,4-dichlorophenyl)pentanedioic acid diethyl ester;3-cyano-3-(3,4-dichloro-phenyl)-pentanedioic acid diethyl ester

Chemical Property of Diethyl 3-cyano-3-(3,4-dichlorophenyl)pentanedioate

Chemical Property:

• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 357.0534634
• Heavy Atom Count: 23
• Complexity: 454

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Diethyl 3-cyano-3-(3,4-dichlorophenyl)pentanedioate

There total 4 articles about Diethyl 3-cyano-3-(3,4-dichlorophenyl)pentanedioate 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: 89.0%

ethyl bromoacetate (105-36-2) + 3,4-dichloro-benzeneacetonitrile (3218-49-3) → 3-cyano-3-(3,4-dichloro-phenyl)-pentanedioic acid diethyl ester (40878-10-2)

Guidance literature:

With sodium hexamethyldisilazane; In tetrahydrofuran;

DOI:10.1016/0960-894X(96)00148-5

Reference yield:

3,4-dichloro-benzeneacetonitrile (3218-49-3) → 3-cyano-3-(3,4-dichloro-phenyl)-pentanedioic acid diethyl ester (40878-10-2)

Guidance literature:

Reference yield:

sodium hexamethyldisilazane (1070-89-9) + ethyl bromoacetate (105-36-2) + 3,4-dichloro-benzeneacetonitrile (3218-49-3) → 3-cyano-3-(3,4-dichloro-phenyl)-pentanedioic acid diethyl ester (40878-10-2)

Guidance literature:

In tetrahydrofuran; diethyl ether;

upstream raw materials:

ethyl bromoacetate

3,4-dichloro-benzeneacetonitrile

sodium hexamethyldisilazane

Downstream raw materials:

[3-(3,4-dichloro-phenyl)-5-oxo-pyrrolidin-3-yl]-acetic acid ethyl ester

1-{2-[(S)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimethoxy-benzoyl)-pyrrolidin-3-yl]-ethyl}-4-phenyl-piperidine-4-carboxylic acid amide

MDL 105212

(S)-2-[1-(3,4,5-trimethoxy-benzoyl)-3-(3,4-dichloro-phenyl)-pyrrolidin-3-yl]-ethyl-methanesulfonate

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