3-(4-Fluorophenyl)prop-2-ynal

Base Information

• Chemical Name: 3-(4-Fluorophenyl)prop-2-ynal
• CAS No.: 74929-23-0
• Molecular Formula: C9H5 F O
• Molecular Weight: 148.137
• Hs Code.: 2913000090
• DSSTox Substance ID: DTXSID60515302
• Nikkaji Number: J2.060.353D
• Wikidata: Q82376106
• Mol file: 74929-23-0.mol

Synonyms:74929-23-0;3-(4-Fluorophenyl)prop-2-ynal;2-Propynal,3-(4-fluorophenyl)-;SCHEMBL11137485;DTXSID60515302

Chemical Property of 3-(4-Fluorophenyl)prop-2-ynal

Chemical Property:

• PSA: 17.07000
• LogP: 1.37610
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 148.032442941
• Heavy Atom Count: 11
• Complexity: 190

Purity/Quality:

98%min ^*data from raw suppliers

3-(4-FLUOROPHENYL)-2-PROPYNAL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#CC=O)F

Technology Process of 3-(4-Fluorophenyl)prop-2-ynal

There total 11 articles about 3-(4-Fluorophenyl)prop-2-ynal 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: 80.0%

4-fluoro-1-iodobenzene (352-34-1) + propargyl alcohol (107-19-7) → 3-(4-fluorophenyl)-2-propynal (74929-23-0)

Guidance literature:

4-fluoro-1-iodobenzene; With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; at 20 ℃; for 0.166667h; Inert atmosphere;

propargyl alcohol; at 20 ℃; Inert atmosphere;

DOI:10.1002/adsc.201801386

Reference yield: 66.0%

3-(4-fluoro-phenyl)-prop-2-yn-1-ol (80151-28-6) → 3-(4-fluorophenyl)-2-propynal (74929-23-0)

Guidance literature:

With manganese(IV) oxide; In chloroform; at 70 ℃; for 6h;

DOI:10.1055/s-0036-1588338

Reference yield: 53.0%

1-ethynyl-4-fluorobenzene (766-98-3) + N,N-dimethyl-formamide dimethyl acetal (4637-24-5) → 3-(4-fluorophenyl)-2-propynal (74929-23-0)

Guidance literature:

In N,N-dimethyl-formamide; at 70 - 80 ℃; for 12h;

DOI:10.1016/j.tetlet.2004.04.193

upstream raw materials:

3-(4-fluoro-phenyl)-prop-2-yn-1-ol

1-ethynyl-4-fluorobenzene

N,N-dimethyl-formamide dimethyl acetal

methyl 3-(4-fluorophenyl)propiolate

Downstream raw materials:

C₉H₆FN₃O

diethyl 2-(3-(4-fluorophenyl)prop-2-ynylidene)malonate