1-(4-Fluorobenzoyl)-4-phenylbutadiene

Base Information

• Chemical Name: 1-(4-Fluorobenzoyl)-4-phenylbutadiene
• CAS No.: 99646-84-1
• Molecular Formula: C₁₇H₁₃FO
• Molecular Weight: 252.288
• Hs Code.: 2914790090
• European Community (EC) Number: 666-972-9
• Nikkaji Number: J1.353.221D,J1.596.198H
• Wikidata: Q76310744
• ChEMBL ID: CHEMBL3407961
• Mol file: 99646-84-1.mol

Synonyms:1-(4-Fluorobenzoyl)-4-phenylbutadiene;99646-84-1;1-(4-fluorophenyl)-5-phenylpenta-2,4-dien-1-one;(2E,4E)-1-(4-fluorophenyl)-5-phenylpenta-2,4-dien-1-one;1-(4-fluorophenyl)-5-phenyl-2,4-pentadien-1-one;CHEMBL3407961;MFCD00017966;AKOS024319308;CS-0457839;AR-685/40652461;1-(4-Fluorophenyl)-5-phenyl-2,4-pentadiene-1-one;4-Fluorophenyl[(1E,3E)-4-phenyl-1,3-butadienyl] ketone

Chemical Property of 1-(4-Fluorobenzoyl)-4-phenylbutadiene

Chemical Property:

• Boiling Point: 398.7±42.0 °C (760 mmHg)
• PSA: 17.07000
• Density: 1.143±0.06 g/cm3 (20 °C, 760 mmHg)
• LogP: 4.27800
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 252.095043196
• Heavy Atom Count: 19
• Complexity: 331

Purity/Quality:

98%Min ^*data from raw suppliers

1-(4-Fluorobenzoyl)-4-phenylbutadiene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C=CC=CC(=O)C2=CC=C(C=C2)F
• Isomeric SMILES: C1=CC=C(C=C1)/C=C/C=C/C(=O)C2=CC=C(C=C2)F

Technology Process of 1-(4-Fluorobenzoyl)-4-phenylbutadiene

There total 5 articles about 1-(4-Fluorobenzoyl)-4-phenylbutadiene 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: 87.0%

1-(4-fluorophenyl)ethanone (403-42-9) + 3-phenyl-propenal (104-55-2) → C17H13FO (296759-67-6,99646-84-1)

Guidance literature:

With barium(II) hydroxide; In ethanol; at 20 ℃; for 4.5h;

DOI:10.1080/00397910902883686

Reference yield: 71.0%

(E)-3-phenylpropenal (14371-10-9) + 1-(4-fluorophenyl)ethanone (403-42-9) → (2E,4E)-1-(4-fluorophenyl)-5-phenylpenta-2,4-dien-1-one (296759-67-6,99646-84-1)

Guidance literature:

With sodium hydroxide; In ethanol; at 20 ℃;

DOI:10.3390/molecules22101685

Reference yield: 70.0%

1-(4-fluorophenyl)ethanone (403-42-9) + 3-phenyl-propenal (104-55-2) → (2E,4E)-1-(4-fluorophenyl)-5-phenylpenta-2,4-dien-1-one (296759-67-6,99646-84-1)

Guidance literature:

With sodium hydroxide; In methanol; water; at 20 ℃; for 20h;

upstream raw materials:

1-(4-fluorophenyl)ethanone

3-phenyl-propenal

(E)-3-phenylpropenal

Downstream raw materials:

(R,E)-1-(4-fluorophenyl)-3-(nitromethyl)-5-phenylpent-4-en-1-one

Refernces

• 1、 Polaquini, Carlos R.,Torrezan, Guilherme S.,Santos, Vanessa R.,Nazaré, Ana C.,Campos, Débora L.,Almeida, Laíza A.,Silva, Isabel C.,Ferreira, Henrique,Pavan, Fernando R.,Duque, Cristiane,Regasini, Luis O.. "Antibacterial & antitubercular activities of cinnamylideneacetophenones". supporting information. . Retrieved 2017/11/07.
• 2、 Kowalczyk, Rafa?,Boratyński, Przemys?aw J.. "Stereoselective thia-Michael 1,4-Addition to Acyclic 2,4-Dienones and 2-En-4-ynones". supporting information. p. 1289 - 1295. Retrieved 2016/04/26.