1-(4-Fluorophenyl)but-1-en-3-one

Base Information

• Chemical Name: 1-(4-Fluorophenyl)but-1-en-3-one
• CAS No.: 1611-38-7
• Molecular Formula: C₁₀H₉FO
• Molecular Weight: 164.179
• Hs Code.: 2914790090
• DSSTox Substance ID: DTXSID90876251
• Nikkaji Number: J593.535K,J901.806I
• Wikidata: Q82857846
• ChEMBL ID: CHEMBL72445
• Mol file: 1611-38-7.mol

Synonyms:1611-38-7;1-(4-Fluorophenyl)but-1-en-3-one;4-(4-fluorophenyl)but-3-en-2-one;(E)-4-(4-fluorophenyl)but-3-en-2-one;3-Buten-2-one, 4-(4-fluorophenyl)-;(3E)-4-(4-fluorophenyl)but-3-en-2-one;4-Fluorobenzylideneacetone;CHEMBL72445;SCHEMBL1404995;DTXSID90876251;IXOKEPVAYTWJGM-NSCUHMNNSA-N;MFCD00205144;AKOS005069663;3-Buten-2-one,4-(4-fluorophenyl)-;(E)-1-(4-Fluorophenyl)-1-buten-3-one;1-(4-Fluorophenyl)but-1-en-3-one 97%;1D-016;1-(4-fluorophenyl)but-1-en-3-one, AldrichCPR;A810231;J-501971;Z1201619760

Chemical Property of 1-(4-Fluorophenyl)but-1-en-3-one

Chemical Property:

• Melting Point: 70 °C
• Boiling Point: 259.9°Cat760mmHg
• Flash Point: 104.4°C
• PSA: 17.07000
• Density: 1.107g/cm³
• LogP: 2.42790
• Storage Temp.: 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 164.063743068
• Heavy Atom Count: 12
• Complexity: 178

Purity/Quality:

97% ^*data from raw suppliers

4-(4-Fluorophenyl)-3-buten-2-one ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C=CC1=CC=C(C=C1)F
• Isomeric SMILES: CC(=O)/C=C/C1=CC=C(C=C1)F

Technology Process of 1-(4-Fluorophenyl)but-1-en-3-one

There total 11 articles about 1-(4-Fluorophenyl)but-1-en-3-one 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: 98.0%

4-fluorobenzaldehyde (459-57-4) + acetone (67-64-1) → 4-(4-fluorophenyl)but-3-en-2-one (65300-29-0,1611-38-7)

Guidance literature:

With sodium hydroxide; In water; at 70 ℃; for 2.5h;

Reference yield: 84.0%

4-Hydroxy-4-methyl-2-pentanone (123-42-2) + 4-fluorobenzaldehyde (459-57-4) → 4-(4-fluorophenyl)but-3-en-2-one (65300-29-0,1611-38-7)

Guidance literature:

With [1,3-bis(2,6-di-isopropylphenyl)imidazol-2-ylidene]copper(I) chloride; sodium t-butanolate; In toluene; at 20 ℃; for 3h; Schlenk technique; Inert atmosphere;

Reference yield: 78.0%

→ 4-(4-fluorophenyl)but-3-en-2-one (65300-29-0,1611-38-7)

Guidance literature:

With 1-(1-methylethyl)piperazine; L-proline; In ethanol; at 20 ℃; for 24h; Inert atmosphere; Autoclave;

upstream raw materials:

4-fluorobenzaldehyde

acetone

1-(but-3-en-1-yl)-4-fluorobenzene

4-Fluorobenzyl bromide

Downstream raw materials:

4-(4-fluorophenyl)-2-butanone

β-(4-Fluorophenyl)-α-(2-methyl-1-oxopropyl)-Δ-oxohexanoic acid, ethyl ester

5-(4-fluoro-phenyl)-cyclohexane-1,3-dione

5-{2-[3-(4-Fluoro-phenyl)-1-methyl-propylamino]-1-hydroxy-ethyl}-2-hydroxy-benzoic acid methyl ester