Flumecinol

Base Information

• Chemical Name: Flumecinol
• CAS No.: 56430-99-0
• Molecular Formula: C₁₆H₁₅F₃O
• Molecular Weight: 280.29
• Hs Code.: 2906299090
• European Community (EC) Number: 260-176-1
• UNII: JB0YA8LDOW,FMZ2L5L8WH,VWK2338NBP
• DSSTox Substance ID: DTXSID80866560
• Nikkaji Number: J11.748J
• Wikidata: Q27281410
• NCI Thesaurus Code: C169987
• ChEMBL ID: CHEMBL2107440
• Mol file: 56430-99-0.mol

Synonyms:1-(3-trifluoromethylphenyl)-1-phenylpropanol;flumacinol;flumatsynol;flumecinol;m-trifluoromethyl-alpha-ethylbenzhydrol;RGH 3332;Ziksorin;Zixoryn;Zyxorin

Chemical Property of Flumecinol

Chemical Property:

• Vapor Pressure: 5.94E-05mmHg at 25°C
• Boiling Point: 332.1°C at 760 mmHg
• Flash Point: 136.8°C
• PSA: 20.23000
• Density: 1.199g/cm³
• LogP: 4.35130
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 280.10749958
• Heavy Atom Count: 20
• Complexity: 309

Purity/Quality:

99% ^*data from raw suppliers

FLUMECINOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Flumecinol

There total 7 articles about Flumecinol 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: 45.0%

3-(trifluoromethyl)benzophenone (728-81-4) + ethylmagnesium bromide (925-90-6) → 3-trifluoromethyl-α-ethyl-benzhydrol (56430-99-0,107317-30-6,107317-31-7)

Guidance literature:

In diethyl ether;

DOI:10.1002/oms.1210261203

Reference yield:

3-bromo-1-trifluoromethylbenzene (401-78-5) + ammonium chloride + 1-phenyl-propan-1-one (93-55-0) → 3-trifluoromethyl-α-ethyl-benzhydrol (56430-99-0,107317-30-6,107317-31-7)

Guidance literature:

With magnesium;

Reference yield:

4-trifluoromethylphenylboronic acid (128796-39-4) → 3-trifluoromethyl-α-ethyl-benzhydrol (56430-99-0,107317-30-6,107317-31-7)

Guidance literature:

Multi-step reaction with 3 steps

1.1: magnesium sulfate / diethyl ether / 20 °C

2.1: bis(1,5-cyclooctadiene)nickel (0); N,N′-bis(2,6-diisopropylphenyl)imidazol-2-ylidene hydrochloride; cesium fluoride / 1,4-dioxane; toluene / 0.5 h / 20 °C / Inert atmosphere

2.2: 1 h / 60 °C / Inert atmosphere

3.1: toluene / 14 h / 80 °C

With bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; N,N′-bis(2,6-diisopropylphenyl)imidazol-2-ylidene hydrochloride; magnesium sulfate; cesium fluoride; In 1,4-dioxane; diethyl ether; toluene;

DOI:10.1002/anie.201102092

upstream raw materials:

3-(trifluoromethyl)benzophenone

ethylmagnesium bromide

3-bromo-1-trifluoromethylbenzene

1-phenyl-propan-1-one

Refernces

• 1、 Sun, Jing,Gruetzmacher, Hans-Friedrich. "Interannular Proton Exchange and Fragmentation of Carbonyl-protonated Benzophenones". . p. 1045 - 1051. Retrieved 2007/10/02.
• 2、 -. "α-Substituted benzhydrol derivatives and a process for the preparation thereof". . . Retrieved 2008/06/13.