Diethyl (3-fluoro-4-nitrophenyl)methylmalonate

Base Information

• Chemical Name: Diethyl (3-fluoro-4-nitrophenyl)methylmalonate
• CAS No.: 78543-06-3
• Molecular Formula: C14H16 F N O6
• Molecular Weight: 313.283
• Hs Code.: 2917399090
• European Community (EC) Number: 278-942-9
• DSSTox Substance ID: DTXSID50999834
• Nikkaji Number: J425.326D
• Wikidata: Q82993130
• Mol file: 78543-06-3.mol

Synonyms:78543-06-3;Diethyl (3-fluoro-4-nitrophenyl)methylmalonate;diethyl 2-(3-fluoro-4-nitrophenyl)-2-methylmalonate;diethyl 2-(3-fluoro-4-nitrophenyl)-2-methylpropanedioate;Propanedioic acid, 2-(3-fluoro-4-nitrophenyl)-2-methyl-,1,3-diethyl ester;SCHEMBL142930;DTXSID50999834;VHMVOAWAZZEEPH-UHFFFAOYSA-N;EINECS 278-942-9;AKOS005104476;Diethyl(3-fluoro-4-nitrophenyl)methylmalonate;9T-0043;diethyl(3-fluoro-4-nitrophenyl)(methyl)propanedioate;diethyl2-(3-fluoro-4-nitrophenyl)-2-methylmalonate;diethyl (3-fluoro-4-nitrophenyl)(methyl)propanedioate;1,3-diethyl 2-(3-fluoro-4-nitrophenyl)-2-methylpropanedioate

Chemical Property of Diethyl (3-fluoro-4-nitrophenyl)methylmalonate

Chemical Property:

• Vapor Pressure: 5.75E-07mmHg at 25°C
• Boiling Point: 411.1°C at 760 mmHg
• Flash Point: 202.4°C
• PSA: 98.42000
• Density: 1.28g/cm³
• LogP: 2.54200
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 313.09616539
• Heavy Atom Count: 22
• Complexity: 418

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Diethyl (3-fluoro-4-nitrophenyl)methylmalonate

There total 3 articles about Diethyl (3-fluoro-4-nitrophenyl)methylmalonate 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: 99.75%

2,4-Difluoronitrobenzene (446-35-5) + Diethyl methylmalonate (609-08-5) → diethyl 2-(3-fluoro-4-nitrophenyl)-2-methyl-malonate (78543-06-3)

Guidance literature:

With sodium hydroxide; In N,N-dimethyl-formamide; for 5h;

Reference yield:

Diethyl methylmalonate (609-08-5) → diethyl 2-(3-fluoro-4-nitrophenyl)-2-methyl-malonate (78543-06-3)

Guidance literature:

With sodium hydroxide; In N-methyl-acetamide; water;

Reference yield:

2,4-Difluoronitrobenzene (446-35-5) + Diethyl methylmalonate (609-08-5) → diethyl 2-(3-fluoro-4-nitrophenyl)-2-methyl-malonate (78543-06-3) + 2-(5-Fluoro-2-nitro-phenyl)-2-methyl-malonic acid diethyl ester

Guidance literature:

With N-benzyl-N,N,N-triethylammonium chloride; potassium carbonate; In acetonitrile; for 24h; Yield given. Yields of byproduct given. Title compound not separated from byproducts; Ambient temperature;

DOI:10.1080/00304949809355309

upstream raw materials:

2,4-Difluoronitrobenzene

Diethyl methylmalonate

Downstream raw materials:

(S)-(+)-flurbiprofen

(R)-flurbiprofen

2-(4-amino-3-fluorophenyl)propionic acid

2-(2-fluoro-4-biphenylyl)-2-methylmalonic acid

Refernces

• 1、 -. "Preparation method of flurbiprofen". Paragraph 0024; 0028. . Retrieved 2021/01/29.
• 2、 -. "Inhibitor for AKR1C3 or pharmaceutically acceptable salt of inhibitor as well as preparation method and application of inhibitor or pharmaceutically acceptable salt". Paragraph 0032-0034. . Retrieved 2020/01/08.