Dimethyl 2-(4-cyano-2-nitrophenyl)malonate

Base Information

• Chemical Name: Dimethyl 2-(4-cyano-2-nitrophenyl)malonate
• CAS No.: 651747-69-2
• Molecular Formula: C12H10N2O6
• Molecular Weight: 278.221
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID10428418
• Wikidata: Q82241250
• Mol file: 651747-69-2.mol

Synonyms:DIMETHYL 2-(4-CYANO-2-NITROPHENYL)MALONATE;651747-69-2;dimethyl 2-(4-cyano-2-nitrophenyl)propanedioate;C12H10N2O6;SCHEMBL1795775;DTXSID10428418;VTDCKPNYQDVOLO-UHFFFAOYSA-N;BBB74769;MFCD07363809;AKOS015836107;BS-23528;dimethyl (4-cyano-2-nitrophenyl)malonate;FT-0741330;A867721;DIMETHYL2-(4-CYANO-2-NITROPHENYL)MALONATE

Chemical Property of Dimethyl 2-(4-cyano-2-nitrophenyl)malonate

Chemical Property:

• PSA: 122.21000
• LogP: 1.41928
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 278.05388604
• Heavy Atom Count: 20
• Complexity: 433

Purity/Quality:

97% ^*data from raw suppliers

Dimethyl2-(4-cyano-2-nitrophenyl)malonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(C1=C(C=C(C=C1)C#N)[N+](=O)[O-])C(=O)OC

Technology Process of Dimethyl 2-(4-cyano-2-nitrophenyl)malonate

There total 4 articles about Dimethyl 2-(4-cyano-2-nitrophenyl)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: 88.0%

4-chloro-3-nitrobenzonitrile (939-80-0) + malonic acid dimethyl ester (108-59-8) → 2-(4-cyano-2-nitrophenyl)malonic acid dimethyl ester (651747-69-2)

Guidance literature:

malonic acid dimethyl ester; With potassium tert-butylate; In dimethyl sulfoxide; at 20 ℃;

4-chloro-3-nitrobenzonitrile; In dimethyl sulfoxide; at 20 - 100 ℃;

DOI:10.1021/jm900431g

Reference yield:

4-fluoro-3-nitrobenzonitrile (1009-35-4) + malonic acid dimethyl ester (108-59-8) → 2-(4-cyano-2-nitrophenyl)malonic acid dimethyl ester (651747-69-2)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; at 0 - 20 ℃;

Reference yield:

4-bromo-3-nitrobenzonitrile (89642-49-9) + dimethyl malonate sodium salt (18424-76-5) → 2-(4-cyano-2-nitrophenyl)malonic acid dimethyl ester (651747-69-2)

Guidance literature:

With diethyl ether;

upstream raw materials:

4-bromo-3-nitrobenzonitrile

dimethyl malonate sodium salt

4-fluoro-3-nitrobenzonitrile

malonic acid dimethyl ester

Downstream raw materials:

6-cyano-1,3-dihydro-indol-2-one

methyl 2-(2-amino-4-cyanophenyl)acetate