(3-Fluoro-phenyl)-propynoic acid ethyl ester

Base Information

• Chemical Name: (3-Fluoro-phenyl)-propynoic acid ethyl ester
• CAS No.: 58686-65-0
• Molecular Formula: C11H9FO2
• Molecular Weight: 192.19
• DSSTox Substance ID: DTXSID00594333
• Wikidata: Q82489133
• Mol file: 58686-65-0.mol

Synonyms:58686-65-0;(3-FLUORO-PHENYL)-PROPYNOIC ACID ETHYL ESTER;Ethyl 3-(3-fluorophenyl)prop-2-ynoate;ethyl 3-(3-fluorophenyl)propiolate;SCHEMBL6828449;DTXSID00594333;MFCD07772992;AKOS006287305;DB-257665;CS-0347737;EN300-743532;(3-FLUORO-PHENYL)-PROPYNOICACIDETHYLESTER

Chemical Property of (3-Fluoro-phenyl)-propynoic acid ethyl ester

Chemical Property:

• Vapor Pressure: 0.00704mmHg at 25°C
• Refractive Index: 1.521
• Boiling Point: 269.9°C at 760 mmHg
• Flash Point: 113.5°C
• PSA: 26.30000
• Density: 1.17g/cm³
• LogP: 1.74030
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 192.05865769
• Heavy Atom Count: 14
• Complexity: 261

Purity/Quality:

95% ^*data from raw suppliers

(3-Fluoro-phenyl)-propynoicacidethylester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of (3-Fluoro-phenyl)-propynoic acid ethyl ester

There total 5 articles about (3-Fluoro-phenyl)-propynoic acid ethyl ester 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: 89.0%

1-ethynyl-3-fluoro-benzene (2561-17-3) + chloroformic acid ethyl ester (541-41-3) → ethyl 3-(3-fluorophenyl)propiolate (58686-65-0)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; hexane; cyclohexane; at -40 ℃; Flow reactor;

DOI:10.1021/op500213j

Reference yield:

1-(2,2-Dibromo-vinyl)-3-fluoro-benzene (221148-37-4) + chloroformic acid ethyl ester (541-41-3) → ethyl 3-(3-fluorophenyl)propiolate (58686-65-0)

Guidance literature:

1-(2,2-Dibromo-vinyl)-3-fluoro-benzene; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 1.5h;

chloroformic acid ethyl ester; In tetrahydrofuran; hexane; at -78 - 20 ℃;

DOI:10.1021/acs.orglett.8b02339

Reference yield:

1-Fluoro-3-iodobenzene (1121-86-4) + propynoic acid ethyl ester (623-47-2) → ethyl 3-(3-fluorophenyl)propiolate (58686-65-0)

Guidance literature:

With copper(l) iodide; potassium carbonate; In tetrahydrofuran; at 65 ℃; for 24h; Inert atmosphere;

DOI:10.1002/anie.201611214

upstream raw materials:

1-ethynyl-3-fluoro-benzene

chloroformic acid ethyl ester

ethyl bromide

carbon dioxide

Downstream raw materials:

(Z)-ethyl 2-(bromo(3-fluorophenyl)methylene)-4-formylbutanoate

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