Ethyl 2-(3,5-difluorophenyl)acetate

Base Information

• Chemical Name: Ethyl 2-(3,5-difluorophenyl)acetate
• CAS No.: 139368-37-9
• Molecular Formula: C10H10F2O2
• Molecular Weight: 200.185
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID60467231
• Nikkaji Number: J3.044.320I
• Wikidata: Q82294048
• Mol file: 139368-37-9.mol

Synonyms:Ethyl 2-(3,5-difluorophenyl)acetate;139368-37-9;Benzeneacetic acid, 3,5-difluoro-, ethyl ester;(3,5-Difluorophenyl)acetic acid ethyl ester;SCHEMBL2381215;Ethyl 3,5-difluorophenylacetate;DTXSID60467231;IYDLIJQAMCQPCB-UHFFFAOYSA-N;MFCD11111873;AKOS011683315;3,5-Difluorobenzeneacetic acid ethyl ester;CS-0334259

Chemical Property of Ethyl 2-(3,5-difluorophenyl)acetate

Chemical Property:

• PSA: 26.30000
• LogP: 2.07040
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 200.06488588
• Heavy Atom Count: 14
• Complexity: 187

Purity/Quality:

99% ^*data from raw suppliers

(3,5-Difluorophenyl)aceticacidethylester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC1=CC(=CC(=C1)F)F

Technology Process of Ethyl 2-(3,5-difluorophenyl)acetate

There total 3 articles about Ethyl 2-(3,5-difluorophenyl)acetate 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: 100.0%

ethanol (64-17-5) + 3,5-difluorophenyl acetic acid (105184-38-1) → ethyl 2-(3,5-difluorophenyl)acetate (139368-37-9)

Guidance literature:

With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap; In dichloromethane; at 0 - 20 ℃; for 22h;

Reference yield: 94.0%

→ ethyl 2-(3,5-difluorophenyl)acetate (139368-37-9)

Guidance literature:

Reference yield: 77.0%

hydrogen ethyl malonate (1071-46-1) + 2-(3,5-difluorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane (216393-57-6) → ethyl 2-(3,5-difluorophenyl)acetate (139368-37-9)

Guidance literature:

With copper(II) bis(trifluoromethanesulfonate); triethylamine; In N,N-dimethyl acetamide; at 20 ℃; for 42h; Sealed tube;

DOI:10.1021/jacs.6b08906

upstream raw materials:

ethanol

3,5-difluorophenyl acetic acid

hydrogen ethyl malonate

2-(3,5-difluorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane

Downstream raw materials:

4-(3,5-difluoro-phenyl)-2H-isoxazol-5-one

Refernces

• 1、 -. "OXIDATIVE COUPLING OF ARYL BORON REAGENTS WITH SP3-CARBON NUCLEOPHILES, AND AMBIENT DECARBOXYLATIVE ARYLATION OF MALONATE HALF-ESTERS VIA OXIDATIVE CATALYSIS". Paragraph 0478; 0526-0530. . Retrieved 2018/07/29.
• 2、 Moon, Patrick J.,Yin, Shengkang,Lundgren, Rylan J.. "Ambient Decarboxylative Arylation of Malonate Half-Esters via Oxidative Catalysis". supporting information. p. 13826 - 13829. Retrieved 2016/11/06.