Diethyl (2,4-difluorophenyl)propanedioate

Base Information

• Chemical Name: Diethyl (2,4-difluorophenyl)propanedioate
• CAS No.: 137186-30-2
• Molecular Formula: C13H14 F2 O4
• Molecular Weight: 272.249
• Hs Code.: 2917399090
• DSSTox Substance ID: DTXSID60382192
• Wikidata: Q82173513
• Mol file: 137186-30-2.mol

Synonyms:137186-30-2;Diethyl 2,4-difluorophenyl malonate;Diethyl 2-(2,4-difluorophenyl)propanedioate;Diethyl 2-(2,4-difluorophenyl)malonate;Diethyl (2,4-difluorophenyl)propanedioate;Propanedioic acid, 2-(2,4-difluorophenyl)-, 1,3-diethyl ester;MFCD04039207;1,3-diethyl 2-(2,4-difluorophenyl)propanedioate;SCHEMBL9366709;DTXSID60382192;DPEHSLFAPHENRF-UHFFFAOYSA-N;C13H14F2O4;diethyl (2,4-difluorophenyl)malonate;AKOS005258178;AS-71184;CS-0361265;D86109;A807206;2-(2,4-difluorophenyl)propanedioic acid diethyl ester

Chemical Property of Diethyl (2,4-difluorophenyl)propanedioate

Chemical Property:

• Vapor Pressure: 0.00153mmHg at 25°C
• Boiling Point: 295.4°Cat760mmHg
• Flash Point: 128.3°C
• PSA: 52.60000
• Density: 1.232g/cm³
• LogP: 2.17460
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 272.08601525
• Heavy Atom Count: 19
• Complexity: 304

Purity/Quality:

97% ^*data from raw suppliers

DIETHYL 2-(2,4-DIFLUOROPHENYL)MALONATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Diethyl (2,4-difluorophenyl)propanedioate

There total 1 articles about Diethyl (2,4-difluorophenyl)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: 68.0%

2,4-difluorobromobenzene (348-57-2) + diethyl malonate (105-53-3) → diethyl 2-(2,4-difluorophenyl)malonate (137186-30-2)

Guidance literature:

diethyl malonate; With sodium hydride; In 1,4-dioxane; mineral oil; at 60 ℃; for 0.166667h; Inert atmosphere;

2,4-difluorobromobenzene; With copper(I) bromide; In 1,4-dioxane; mineral oil; at 100 ℃; for 12h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.0c01605

Reference yield: 33.4%

3-amino-5-methyl-1H-1,2,4-triazole (4923-01-7) + diethyl 2-(2,4-difluorophenyl)malonate (137186-30-2) → 6-(2,4-difluorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diol (1240468-80-7)

Guidance literature:

3-amino-5-methyl-1H-1,2,4-triazole; diethyl 2-(2,4-difluorophenyl)malonate; With tributyl-amine; In N,N-dimethyl-formamide; at 180 ℃;

With sodium hydroxide; In water;

With hydrogenchloride; In water; at 0 ℃;

Reference yield:

3(5)-amino-1,2,4-triazole (61-82-5) + diethyl 2-(2,4-difluorophenyl)malonate (137186-30-2) → sodium 6-(2,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-bis(olate)

Guidance literature:

3⁽⁵⁾-amino-1,2,4-triazole; diethyl 2-(2,4-difluorophenyl)malonate; With tributyl-amine; at 170 ℃; for 2h; Sealed tube;

With sodium hydroxide; In water; at 0 - 50 ℃; for 0.166667h;

DOI:10.1021/acs.jmedchem.0c01605

upstream raw materials:

2,4-difluorobromobenzene

diethyl malonate

Downstream raw materials:

6-(2,4-difluorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diol