Diethyl 2-(3-chloroanilino)malonate

Base Information

• Chemical Name: Diethyl 2-(3-chloroanilino)malonate
• CAS No.: 6626-01-3
• Molecular Formula: C13H16 Cl N O4
• Molecular Weight: 285.7234
• NSC Number: 58617
• DSSTox Substance ID: DTXSID20289032
• Nikkaji Number: J3.616.879J
• Wikidata: Q82026181

Synonyms:diethyl 2-(3-chloroanilino)malonate;6626-01-3;diethyl 2-(3-chloroanilino)propanedioate;1,3-diethyl 2-[(3-chlorophenyl)amino]propanedioate;NSC58617;NCIOpen2_002500;diethyl m-chloroanilinomalonate;SCHEMBL11171997;DTXSID20289032;UXLOOGHIEDLQPL-UHFFFAOYSA-N;NSC-58617;CCG-255404;Diethyl 2-((3-chlorophenyl)amino)malonate

Chemical Property of Diethyl 2-(3-chloroanilino)malonate

Chemical Property:

• Vapor Pressure: 7.82E-06mmHg at 25°C
• Boiling Point: 375.4°Cat760mmHg
• Flash Point: 180.8°C
• Density: 1.257g/cm³
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 285.0767857
• Heavy Atom Count: 19
• Complexity: 293

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(C(=O)OCC)NC1=CC(=CC=C1)Cl

Technology Process of Diethyl 2-(3-chloroanilino)malonate

There total 2 articles about Diethyl 2-(3-chloroanilino)malonate 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: 94.0%

1,3-diethyl 2-diazopropanedioate (5256-74-6) + 3-chloro-aniline (108-42-9) → diethyl 2-((3-chlorophenyl)amino)malonate (6626-01-3)

Guidance literature:

With bis(1,5-cyclooctadiene)diiridium(I) dichloride; In water; at 20 ℃; for 12h; Inert atmosphere; Green chemistry;

DOI:10.1039/c7ob00177k

Reference yield: 29.0%

Diethyl 2-bromomalonate (685-87-0) + 3-chloro-aniline (108-42-9) → diethyl 2-((3-chlorophenyl)amino)malonate (6626-01-3)

Guidance literature:

In toluene;

Reference yield: 95.0%

2-bromoacetyl chloride (22118-09-8) + diethyl 2-((3-chlorophenyl)amino)malonate (6626-01-3) → 2-[(2-Bromo-acetyl)-(3-chloro-phenyl)-amino]-malonic acid diethyl ester (126736-84-3)

Guidance literature:

In benzene; for 2h; Heating;

upstream raw materials:

Diethyl 2-bromomalonate

3-chloro-aniline

1,3-diethyl 2-diazopropanedioate

Downstream raw materials:

2-[(2-Bromo-acetyl)-(3-chloro-phenyl)-amino]-malonic acid diethyl ester

2-[(4-Bromo-butyryl)-(3-chloro-phenyl)-amino]-malonic acid diethyl ester

1-(3-Chloro-phenyl)-4-oxo-azetidine-2,2-dicarboxylic acid diethyl ester

1-(3-Chloro-phenyl)-5-oxo-pyrrolidine-2,2-dicarboxylic acid diethyl ester

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