Diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate

Base Information

• Chemical Name: Diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate
• CAS No.: 1997-28-0
• Molecular Formula: C14H15 F3 O4
• Molecular Weight: 304.266
• Hs Code.: 2917399090
• DSSTox Substance ID: DTXSID80382194
• Nikkaji Number: J1.704.098G
• Wikidata: Q82173514
• Mol file: 1997-28-0.mol

Synonyms:1997-28-0;Diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate;DIETHYL 2-(3-(TRIFLUOROMETHYL)PHENYL)MALONATE;Diethyl 2-(3-trifluoromethylphenyl)malonate;2-(3-TRIFLUOROMETHYLPHENYL)-MALONIC ACID DIETHYL ESTER;Diethyl [3-(trifluoromethyl)phenyl]propanedioate;Diethyl 3-(trifluoromethyl)phenyl malonate;SCHEMBL1043810;1,3-diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate;DTXSID80382194;XUVNJTKVYGCXEY-UHFFFAOYSA-N;Propanedioic acid, [3-(trifluoromethyl)phenyl]-, diethyl ester;MFCD04039209;AKOS005254613;PS-7110;CS-0449230;DIETHYL-3-TRIFLUOROMETHYLPHENYL MALONATE;A814123;DIETHYL2-(3-(TRIFLUOROMETHYL)PHENYL)MALONATE;2-[3-(Trifluoromethyl)phenyl]malonic acid diethyl ester;Propanedioic acid,2-[3-(trifluoromethyl)phenyl]-,1,3-diethyl ester

Chemical Property of Diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate

Chemical Property:

• Vapor Pressure: 0.00101mmHg at 25°C
• Boiling Point: 302.2°Cat760mmHg
• PKA: 11.02±0.59(Predicted)
• Flash Point: 132.2°C
• PSA: 52.60000
• Density: 1.236g/cm³
• LogP: 2.91520
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 304.09224344
• Heavy Atom Count: 21
• Complexity: 350

Purity/Quality:

98% ^*data from raw suppliers

Diethyl 2-(3-trifluoromethylphenyl)malonate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate

There total 4 articles about Diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate 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: 92.0%

m-trifluoromethylphenyl iodide (401-81-0) + diethyl malonate (105-53-3) → 2-(3-trifluoromethyl-phenyl)-malonic acid diethyl ester (1997-28-0)

Guidance literature:

With copper(l) iodide; caesium carbonate; L-proline; In dimethyl sulfoxide; at 40 ℃; for 4h;

DOI:10.1021/ol0518838

Reference yield: 88.0%

ethyl 3-trifluoromethylphenylacetate (331-33-9) + Diethyl carbonate (105-58-8,76619-83-5) → 2-(3-trifluoromethyl-phenyl)-malonic acid diethyl ester (1997-28-0)

Guidance literature:

With sodium hydride; Ambient temperature;

DOI:10.1021/jm00348a026

Reference yield: 76.0%

3-bromo-1-trifluoromethylbenzene (401-78-5) + diethyl malonate (105-53-3) → 2-(3-trifluoromethyl-phenyl)-malonic acid diethyl ester (1997-28-0)

Guidance literature:

With copper(l) iodide; caesium carbonate; L-proline; In dimethyl sulfoxide; at 50 ℃; for 32h;

DOI:10.1021/ol0518838

upstream raw materials:

ethyl 3-trifluoromethylphenylacetate

Diethyl carbonate

m-trifluoromethylphenyl iodide

diethyl malonate

Downstream raw materials:

3,4-dihydro-2,4-dioxo-1-(pyrimidin-5-ylmethyl)-3-(α,α,α-trifluoro-m-tolyl)-2H-pyrido[1,2-a]pyrimidin-1-ium-3-ide

bis(2,4,6‐trichlorophenyl)-2‐(3‐(trifluoromethyl)phenyl)malonate