HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Reaction

Sulfuric Acid → 1-(4-Fluorophenyl)-3-methyl-1-butanone

HRID 1747727
Notes
Print preview

Reaction equation

HRID 1747727 reaction equation
[F:1][C:2]1[CH:9]=[CH:8][C:5]([C:6]#N)=[CH:4][CH:3]=1.[CH2:10]([Mg]Cl)[CH:11]([CH3:13])[CH3:12].[OH:16]S(O)(=O)=O>C(OCC)C>[F:1][C:2]1[CH:9]=[CH:8][C:5]([C:6](=[O:16])[CH2:10][CH:11]([CH3:13])[CH3:12])=[CH:4][CH:3]=1
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

5

Reactant 3

HCID 1118Sulfuric AcidHCID 145174-FluorobenzonitrileHCID 178418368HCID 178418368, compound

Product 1

HCID 206446201-(4-Fluorophenyl)-3-methyl-1-butanoneYield 42%

Reagents, catalysts & solvents 1

HCID 3283Diethyl EtherSolvent

Procedure

To a solution of 4-fluoro-benzonitrile (6 g, 49.5 mmol) in diethyl ether (200 mL) was added i-BuMgCl (1 M soln in THF) and the reaction mixture heated to reflux for 16 hours. The reaction mixture was cooled to room temperature and poured into a mixture 6 N H2SO4 (60 mL) and ice (500 mL), then stirred at 0° C. for 30 min. The aqueous layer was extracted with ethyl acetate (200 mL), the combined organic layers were washed with brine (100 mL), dried (MgSO4), and concentrated. The residue was purified by column chromatography (80 g, SiO2, 0 to 40% diethyl ether/dichloromethane 1:1 in hexanes) to provide 1-(4-fluorophenyl)-3-methylbutan-1-one as a colorless oil (3.72 g, 42%): 1H NMR (300 MHz, CHLOROFORM-d) δ ppm 1.00 (d, J=6.78 Hz, 6H), 2.29 (dt, J=13.47, 6.64 Hz, 1H), 2.81 (d, J=6.78 Hz, 2H), 7.06-7.19 (m, 2H), 7.94-8.02 (m, 2H); MS m/z 172 (Dimer-OH)++.

Workup

  1. temperaturethe reaction mixture heated
  2. temperatureto reflux for 16 hours
  3. extractionThe aqueous layer was extracted with ethyl acetate (200 mL)
  4. washthe combined organic layers were washed with brine (100 mL)
  5. dry with materialdried (MgSO4)
  6. concentrationconcentrated
  7. customThe residue was purified by column chromatography (80 g, SiO2, 0 to 40% diethyl ether/dichloromethane 1:1 in hexanes)

Sources & evidence

ORD record
ord-24888662d0a648df97902b1a24c5e89e
Source dataset
uspto-grants-2015_10
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US09150582B2

Reaction notes

Loading…

On this pageParticipantsProcedureWorkupSources & evidenceReaction notes