Fluvoxketone

Base Information

• Chemical Name: Fluvoxketone
• CAS No.: 61718-80-7
• Molecular Formula: C13H15F3O2
• Molecular Weight: 260.256
• Hs Code.: 2914500090
• European Community (EC) Number: 425-000-1,612-211-0
• UNII: 8D8A03845N
• DSSTox Substance ID: DTXSID60210724
• Nikkaji Number: J932.057A
• Wikidata: Q27270215
• Mol file: 61718-80-7.mol

Synonyms:61718-80-7;Fluvoxketone;5-METHOXY-1-[4-(TRIFLUOROMETHYL)PHENYL]-1-PENTANONE;5-methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one;5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one;(4-Methoxybutyl)(4-trifluoromethylphenyl)methanone;Fluvoxamine (ketone);5-Methoxy-4'-(trifluoromethyl)valerophenone;5-Methoxy-4-Trifluoromethyl Valerophenone;UNII-8D8A03845N;8D8A03845N;EC 425-000-1;MFCD06658173;1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-;5-methoxy-1-(4-(trifluoromethyl)phenyl)-1-pentanone;5-Methoxy-1-[4-(trifluoromethyl)-phenyl]pentan-1-one;1-PENTANONE, 5-METHOXY-1-(4-(TRIFLUOROMETHYL)PHENYL)-;C13H15F3O2;Fluvoxamine Impurity D;SCHEMBL2671567;DTXSID60210724;BCP10170;AKOS005064032;AC-1407;PS-7367;5-methoxy-4'-trifluoromethylvalerophenone;A8549;CS-0103012;FT-0640783;C75897;omega-Methoxy-4'-(trifluoromethyl)valerophenone;EN300-7375732;FLUVOXAMINE MALEATE IMPURITY D [EP IMPURITY];Q-101520;5-methoxy-1-[4-(trifluoromethyl)-phenyl]-1-pentanone;Q27270215;Z2065531078;5-METHOXY-4'-(TRIFLUOROMETHYL)VALEROPHENONE KETONE;FLUVOXAMINE MALEATE IMPURITY, 5-METHOXY-4'-(TRIFLUOROMETHYL)VALEROPHENONE KETONE- [USP IMPURITY]

Chemical Property of Fluvoxketone

Chemical Property:

• Appearance/Colour: White Solid
• Vapor Pressure: 0.000356mmHg at 25°C
• Melting Point: 50-52 °C
• Refractive Index: 1.454
• Boiling Point: 318.7 °C at 760 mmHg
• Flash Point: 141.8 °C
• PSA: 26.30000
• Density: 1.147 g/cm³
• LogP: 3.70480
• Storage Temp.: Refrigerator
• Water Solubility.: 74.36mg/L at 20℃
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 260.10241420
• Heavy Atom Count: 18
• Complexity: 256

Purity/Quality:

98% ^*data from raw suppliers

Fluvoxketone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COCCCCC(=O)C1=CC=C(C=C1)C(F)(F)F
• Uses: Fluvoxamine intermediate

Technology Process of Fluvoxketone

There total 6 articles about Fluvoxketone 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: 90.5%

4-(methoxy)-1-chlorobutane (17913-18-7) + methyl 4-(trifluoromethyl)benzoate (2967-66-0) → 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one (61718-80-7)

Guidance literature:

4-(methoxy)-1-chlorobutane; With magnesium; methyl iodide; In tetrahydrofuran; at 75 ℃; for 13h; Inert atmosphere;

methyl 4-(trifluoromethyl)benzoate; In tetrahydrofuran; at 20 - 70 ℃; Inert atmosphere;

Reference yield: 71.84%

4-Methoxy-1-bromobutane (4457-67-4) + 4-CF3C6H4CN (455-18-5) + ethylene dibromide (106-93-4) → 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one (61718-80-7)

Guidance literature:

With magnesium; In tetrahydrofuran;

Reference yield: 32.0%

4-Methoxy-1-bromobutane (4457-67-4) + 4-CF3C6H4CN (455-18-5) → 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one (61718-80-7)

Guidance literature:

4-Methoxy-1-bromobutane; With magnesium; ethylene dibromide; In diethyl ether; Inert atmosphere;

4-CF₃C₆H₄CN; In diethyl ether; for 8h; Inert atmosphere; Reflux;

DOI:10.1016/j.ejmech.2021.113533

upstream raw materials:

4-CF₃C₆H₄CN

(4-methoxybutyl)magnesium chloride

4-Methoxy-1-bromobutane

ethylene dibromide

Downstream raw materials:

fluvoxamine maleate

fluvoxamine

fluvoxamine maleate

Refernces

• 1、 -. "1 - Trifluoromethyl tolyl -5 - methoxy - pentanone synthetic method". Paragraph 0024; 0025; 0027. . Retrieved 2018/07/30.
• 2、 -. "PROCESS FOR THE SYNTHESIS AND PURIFICATION OF (4-METHOXYBUTYL) (4-TRIFLUOROMETHYLPHENYL)METHANONE". Page/Page column 11-12. . Retrieved 2008/06/13.