2-Butynoic acid, 4-(2-fluorophenyl)-4-hydroxy-, ethyl ester

Base Information

• Chemical Name: 2-Butynoic acid, 4-(2-fluorophenyl)-4-hydroxy-, ethyl ester
• CAS No.: 803732-70-9
• Molecular Formula: C12H11FO3
• Molecular Weight: 222.216
• DSSTox Substance ID: DTXSID40478163
• Nikkaji Number: J2.324.376H
• Mol file: 803732-70-9.mol

Synonyms:803732-70-9;2-Butynoic acid, 4-(2-fluorophenyl)-4-hydroxy-, ethyl ester;SCHEMBL24187229;DTXSID40478163

Chemical Property of 2-Butynoic acid, 4-(2-fluorophenyl)-4-hydroxy-, ethyl ester

Chemical Property:

• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 222.06922237
• Heavy Atom Count: 16
• Complexity: 302

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C#CC(C1=CC=CC=C1F)O

Technology Process of 2-Butynoic acid, 4-(2-fluorophenyl)-4-hydroxy-, ethyl ester

There total 1 articles about 2-Butynoic acid, 4-(2-fluorophenyl)-4-hydroxy-, 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: 71.0%

2-Fluorobenzaldehyde (446-52-6) + propynoic acid ethyl ester (623-47-2) → ethyl 4-(2-fluorophenyl)-4-hydroxybut-2-ynoate (803732-70-9)

Guidance literature:

propynoic acid ethyl ester; With lithium diisopropyl amide; In tetrahydrofuran; at -78 ℃;

2-Fluorobenzaldehyde; In tetrahydrofuran;

DOI:10.1055/s-2004-831308

Reference yield: 95.0%

ethyl 4-(2-fluorophenyl)-4-hydroxybut-2-ynoate (803732-70-9) → (E)-4-(2-Fluoro-phenyl)-4-oxo-but-2-enoic acid ethyl ester (803732-77-6)

Guidance literature:

With triethylamine; In 1,4-dioxane; at 55 - 60 ℃;

DOI:10.1055/s-2004-831308

Reference yield: 55.0%

acetonitrile (75-05-8,26809-02-9) + ethyl 4-(2-fluorophenyl)-4-hydroxybut-2-ynoate (803732-70-9) → 4-acetylamino-4-(2-fluoro-phenyl)-3-oxo-butyric acid ethyl ester

Guidance literature:

With sulfuric acid; at 0 - 20 ℃;

DOI:10.1016/j.tetlet.2006.04.092

upstream raw materials:

2-Fluorobenzaldehyde

propynoic acid ethyl ester

Downstream raw materials:

(E)-4-(2-Fluoro-phenyl)-4-oxo-but-2-enoic acid ethyl ester