4'-Fluorobutyrophenone

Base Information

• Chemical Name: 4'-Fluorobutyrophenone
• CAS No.: 582-83-2
• Molecular Formula: C10H11FO
• Molecular Weight: 166.195
• Hs Code.: 2914700090
• European Community (EC) Number: 209-492-3
• DSSTox Substance ID: DTXSID80206947
• Nikkaji Number: J100.251A
• Wikidata: Q83080845
• Mol file: 582-83-2.mol

Synonyms:1-(4-fluorophenyl)butan-1-one;4'-Fluorobutyrophenone;582-83-2;Butyrophenone, 4'-fluoro-;1-(4-FLUORO-PHENYL)-BUTAN-1-ONE;1-(4-Fluorophenyl)-1-butanone;1-Butanone, 1-(4-fluorophenyl)-;MFCD00017967;p-Fluorobutyrophenone;EINECS 209-492-3;4''-Fluorobutyrophenone;SCHEMBL2490498;DTXSID80206947;1-(4-Fluorophenyl)-1-butanone #;BBL100679;STL554473;AKOS005254798;DS-11552;SY103943;AM20040775;CS-0152467;FT-0632436;D83342;A831820;W-105403

Chemical Property of 4'-Fluorobutyrophenone

Chemical Property:

• Melting Point: 38 °C
• Boiling Point: 234.7 °C at 760 mmHg
• Flash Point: 91.5 °C
• PSA: 17.07000
• Density: 1.05 g/cm³
• LogP: 2.80850
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water.
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 166.079393132
• Heavy Atom Count: 12
• Complexity: 148

Purity/Quality:

98%, ^*data from raw suppliers

1-(4-Fluorophenyl)butan-1-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCC(=O)C1=CC=C(C=C1)F
• Uses: 4'-fluorobutyrophenone derivatives is used in the preparation of its derivatives that includes haloperidol, haloanisone, triperidol, methylperidide, haloperidide and dipiperone.

Technology Process of 4'-Fluorobutyrophenone

There total 9 articles about 4'-Fluorobutyrophenone 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: 90.0%

fluorobenzene (462-06-6) + butyryl chloride (141-75-3) → 1-(4-fluorophenyl)butan-1-one (582-83-2)

Guidance literature:

In 1,2-dichloro-ethane; at 0 ℃; Heating;

Reference yield: 88.0%

n-propylmagnesium bromide (927-77-5) + 4-fluoro-N-methoxy-N-methylbenzamide (116332-54-8) → 1-(4-fluorophenyl)butan-1-one (582-83-2)

Guidance literature:

In tetrahydrofuran; at 0 - 20 ℃; for 13h;

Reference yield: 55.0%

formic acid (64-18-6) + 4-fluoro-1-iodobenzene (352-34-1) + propyl bromide (106-94-5) → 1-(4-fluorophenyl)butan-1-one (582-83-2)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; acetic anhydride; magnesium; triphenylphosphine; zinc(II) chloride; In tetrahydrofuran; at 55 ℃; for 12h; Inert atmosphere; Sealed tube;

DOI:10.1002/adsc.201800879

upstream raw materials:

fluorobenzene

butyryl chloride

N,N,N,N,N,N-hexamethylphosphoric triamide

4-(4-fluorophenyl)-4-oxo-n-butyl chloride

Downstream raw materials:

3-ethyl-2-(4-fluoro-phenyl)-quinoline-4-carboxylic acid

3-ethyl-6-bromo-2-(4-fluoro-phenyl)-quinoline-4-carboxylic acid

3-ethyl-2-(4-fluoro-phenyl)-indole

4-[4-(4-fluoro-phenyl)-butyryl]-thiomorpholine

Refernces

• 1、 -. "METALLOENZYME INHIBITOR COMPOUNDS". Page/Page column 159. . Retrieved 2018/09/28.
• 2、 Ma, Ziling,Wang, Yuanhua. "Dirhodium(ii)/P(t-Bu)3 catalyzed tandem reaction of α,β-unsaturated aldehydes with arylboronic acids". supporting information. p. 7470 - 7476. Retrieved 2018/10/24.