Dimethyl 2-(4-fluorobenzyl)malonate

Base Information

• Chemical Name: Dimethyl 2-(4-fluorobenzyl)malonate
• CAS No.: 252938-22-0
• Molecular Formula: C12H13FO4
• Molecular Weight: 240.2276
• Hs Code.: 2917198090
• European Community (EC) Number: 805-309-1
• DSSTox Substance ID: DTXSID10381817
• Wikidata: Q82172902
• Mol file: 252938-22-0.mol

Synonyms:Dimethyl 2-(4-fluorobenzyl)malonate;252938-22-0;Dimethyl (4-Fluorobenzyl)Malonate;dimethyl 2-[(4-fluorophenyl)methyl]propanedioate;1,3-dimethyl 2-[(4-fluorophenyl)methyl]propanedioate;Dimethyl 4-fluorobenzylmalonate;SCHEMBL5888360;DTXSID10381817;WDFUURBBGZTSIA-UHFFFAOYSA-N;MFCD01934558;AKOS025117175;AS-62471;CS-0450175;2-(4-fluorobenzyl)-malonic acid dimethyl ester

Chemical Property of Dimethyl 2-(4-fluorobenzyl)malonate

Chemical Property:

• Vapor Pressure: 0.00129mmHg at 25°C
• Boiling Point: 298.2°C at 760 mmHg
• PKA: 12.38±0.59(Predicted)
• Flash Point: 129.9°C
• PSA: 52.60000
• Density: 1.202g/cm3
• LogP: 1.33040
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 240.07978705
• Heavy Atom Count: 17
• Complexity: 256

Purity/Quality:

98%Min ^*data from raw suppliers

Dimethyl 2-(4-fluorobenzyl)malonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(CC1=CC=C(C=C1)F)C(=O)OC

Technology Process of Dimethyl 2-(4-fluorobenzyl)malonate

There total 2 articles about Dimethyl 2-(4-fluorobenzyl)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:

dimethyl 2-(4-fluorobenzylidene)malonate (52927-40-9) → methyl 3-(4-fluorophenyl)-2-methoxycarbonylpropionate (252938-22-0)

Guidance literature:

With acetic acid; zinc; In ethanol; benzene; for 0.166667h; Reflux;

DOI:10.1055/s-0040-1705940

Reference yield:

4-Fluorobenzyl bromide (459-46-1) + malonic acid dimethyl ester (108-59-8) → methyl 3-(4-fluorophenyl)-2-methoxycarbonylpropionate (252938-22-0)

Guidance literature:

malonic acid dimethyl ester; With sodium; In methanol; for 0.5h;

4-Fluorobenzyl bromide; In methanol; for 2h; Heating / reflux;

Reference yield: 48.0%

(E)-3-phenylacrylic acid (140-10-3) + methyl 3-(4-fluorophenyl)-2-methoxycarbonylpropionate (252938-22-0) → dimethyl (E)-2-(4-fluorobenzyl)-2-styrylmalonate

Guidance literature:

With methanol; ferrocene; tetrabutylammonium tetrafluoroborate; sodium carbonate; In tetrahydrofuran; at 65 ℃; for 3h; stereoselective reaction; Electrolysis;

DOI:10.1021/acs.orglett.1c03284

upstream raw materials:

4-Fluorobenzyl bromide

malonic acid dimethyl ester

dimethyl 2-(4-fluorobenzylidene)malonate

Downstream raw materials:

2-(4-fluorobenzyl)malonic acid

3-(4-fluorophenyl)propanoic acid

2-(4-fluorobenxyl)-malonic acid benzyl ester methyl ester

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