Diethyl (3-nitrophenylaminomethylene)malonate

Base Information

• Chemical Name: Diethyl (3-nitrophenylaminomethylene)malonate
• CAS No.: 40107-10-6
• Molecular Formula: C14H16N2O6
• Molecular Weight: 308.291
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID50395150
• Mol file: 40107-10-6.mol

Synonyms:40107-10-6;Diethyl (3-nitrophenylaminomethylene)malonate;diethyl 2-[(3-nitroanilino)methylidene]propanedioate;SCHEMBL4742571;DTXSID50395150;VNKXJOYRWHAQGB-UHFFFAOYSA-N;STK035995;diethyl m-nitroanilinomethylenemalonate;AKOS001095077;AKOS015915475;FT-0639608;A824920;Diethyl [(3-nitroanilino)methylidene]propanedioate;diethyl 2-((3-nitrophenylamino)methylene)malonate;diethyl 2-[(3-nitroanilino)methylene]propanedioate;SR-01000062807;Diethyl (3-nitrophenylaminomethylene)malonate, 99%;SR-01000062807-1;Z57262122;diethyl {[(3-nitrophenyl)amino]methylidene}propanedioate;1,3-diethyl 2-{[(3-nitrophenyl)amino]methylidene}propanedioate;2-[(3-nitroanilino)methylidene]propanedioic acid diethyl ester

Chemical Property of Diethyl (3-nitrophenylaminomethylene)malonate

Chemical Property:

• Vapor Pressure: 2.83E-06mmHg at 25°C
• Melting Point: 81-83oC(lit.)
• Boiling Point: 389.6oC at 760 mmHg
• Flash Point: 189.4oC
• PSA: 110.45000
• Density: 1.302g/cm3
• LogP: 2.61300
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 308.10083623
• Heavy Atom Count: 22
• Complexity: 423

Purity/Quality:

97% ^*data from raw suppliers

Diethyl (3-nitrophenylaminomethylene)malonate 99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(=CNC1=CC(=CC=C1)[N+](=O)[O-])C(=O)OCC

Technology Process of Diethyl (3-nitrophenylaminomethylene)malonate

There total 3 articles about Diethyl (3-nitrophenylaminomethylene)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: 96.0%

diethyl 2-ethoxymethylenemalonate (87-13-8) + 3-nitro-aniline (99-09-2) → ethyl α-ethoxycarbonyl-β-(m-nitroanilino)acrylate (40107-10-6)

Guidance literature:

at 90 ℃; for 1h;

DOI:10.1021/jm9902180

Reference yield:

orthoformic acid triethyl ester (122-51-0) + 3-nitro-aniline (99-09-2) + diethyl malonate (105-53-3) → ethyl α-ethoxycarbonyl-β-(m-nitroanilino)acrylate (40107-10-6)

Guidance literature:

With acetic anhydride; zinc(II) chloride; Yield given. Multistep reaction; 1.) reflux, 5 h, 2.) reflux, 30 min;

Reference yield:

→ ethyl α-ethoxycarbonyl-β-(m-nitroanilino)acrylate (40107-10-6)

Guidance literature:

3-Nitroanilin , Diethylethoxymethylenmalonat (3);

DOI:10.1021/jm00218a003

upstream raw materials:

diethyl 2-ethoxymethylenemalonate

3-nitro-aniline

orthoformic acid triethyl ester

diethyl malonate

Downstream raw materials:

7-nitro-4-hydroxy-quinoline-3-carboxylic acid ethylester

4-chloro-7-nitroquinoline

4-chloro-5-nitroquinoline

2-[(3-nitro-phenylamino)-methylene]-malonic acid monoethyl ester

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