1-(3-Fluorophenyl)butane-1,3-dione

Base Information

• Chemical Name: 1-(3-Fluorophenyl)butane-1,3-dione
• CAS No.: 76691-35-5
• Molecular Formula: C10H9FO2
• Molecular Weight: 180.179
• DSSTox Substance ID: DTXSID60507984
• Nikkaji Number: J3.510.080F
• Wikidata: Q82364626
• Mol file: 76691-35-5.mol

Synonyms:1-(3-Fluorophenyl)-1,3-butanedione;76691-35-5;1-(3-fluorophenyl)butane-1,3-dione;1,3-Butanedione, 1-(3-fluorophenyl)-;SCHEMBL3022836;DTXSID60507984;AKOS009112523;AB90634;CS-0275771;EN300-106668

Chemical Property of 1-(3-Fluorophenyl)butane-1,3-dione

Chemical Property:

• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.05865769
• Heavy Atom Count: 13
• Complexity: 213

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(3-Fluorophenyl)butane-1,3-dione

There total 3 articles about 1-(3-Fluorophenyl)butane-1,3-dione 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: 60.0%

acetone (67-64-1) + 3-Fluorobenzaldehyde (456-48-4) → 1-(3-fluorophenyl)butane-1,3-dione (76691-35-5)

Guidance literature:

With tert.-butylhydroperoxide; di-tert-butylhydroperoxide; tetra-(n-butyl)ammonium iodide; toluene-4-sulfonic acid; at 120 ℃; for 24h;

DOI:10.1016/j.tetlet.2015.10.006

Reference yield: 51.0%

ethyl acetate (141-78-6) + 1-(3-fluorophenyl)ethanone (455-36-7) → 1-(3-fluorophenyl)butane-1,3-dione (76691-35-5)

Guidance literature:

With sodium hydride; at 0 - 20 ℃; for 12h;

DOI:10.1002/adsc.202100228

Reference yield:

ethyl 3-fluorobenzoate (451-02-5) + acetone (67-64-1) → 1-(3-fluorophenyl)butane-1,3-dione (76691-35-5)

Guidance literature:

With sodium hydride; In diethyl ether;

DOI:10.1055/s-0029-1217373

upstream raw materials:

ethyl 3-fluorobenzoate

acetone

ethyl acetate

1-(3-fluorophenyl)ethanone

Downstream raw materials:

C₁₈H₁₅FN₂O₂S

1-(3-fluorophenyl)-3-(phenylamino)-but-2-en-1-one

(E)-1-(3-Fluoro-phenyl)-3-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-but-2-en-1-one

(E)-1-(3-Fluoro-phenyl)-3-[4-(4-fluoro-phenyl)-piperazin-1-yl]-but-2-en-1-one