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

3-Bromobenzonitrile → 3-(3-Bromophenyl)-5-methyl-1,2,4-oxadiazole

HRID 395268
Notes
Print preview

Reaction equation

HRID 395268 reaction equation
[CH3:1][C:2](C)([O-:4])C.[K+].Cl.[NH2:8]O.[Br:10][C:11]1[CH:12]=[C:13]([CH:16]=[CH:17][CH:18]=1)[C:14]#[N:15]>CO>[Br:10][C:11]1[CH:12]=[C:13]([C:14]2[N:8]=[C:2]([CH3:1])[O:4][N:15]=2)[CH:16]=[CH:17][CH:18]=1
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

5

Reactant 3

HCID 233813-BromobenzonitrileHCID 443297Hydroxyamine hydrochlorideHCID 23665647Potassium tert-butoxide

Product 1

HCID 88951393-(3-Bromophenyl)-5-methyl-1,2,4-oxadiazoleYield 50%

Reagents, catalysts & solvents 1

HCID 887MethanolSolvent2×

Procedure

Potassium tert-butoxide (7.33 g, 65.4 mmol) was added over 5 minutes to ice chilled, stirred methanol under argon. After a further 5 min hydroxylamine hydrochloride (4.9 g, 70.43 mmol) was added in one portion and the resultant mixture stirred at room temperature for 1 h. A solution of 3-bromobenzonitrile (7.93 g, 43.6 mmol) in methanol (120 ml) was added in one portion and the mixture heated at reflux for 4 h, cooled filtered, and the filtrate evaporated in vacuo. The residue was refluxed in acetic anhydride (60 ml) for 3 h, cooled to room temperature and poured into ice-water (300 ml). The precipitate was filtered, washed with water, dried in vacuo and chromatographed on silica eluting with 0-10% ethyl, acetate-hexane gradient. Fractions containing desired product were pooled and evaporated in vacuo and the residue recrystallised from hexane to afford the title compound as colourless crystals (5.2 g, 50%).

Workup

  1. temperaturechilled
  2. temperaturethe mixture heated
  3. temperatureat reflux for 4 h
  4. temperaturecooled
  5. filtrationfiltered
  6. customthe filtrate evaporated in vacuo
  7. temperatureThe residue was refluxed in acetic anhydride (60 ml) for 3 h
  8. additionpoured into ice-water (300 ml)
  9. filtrationThe precipitate was filtered
  10. washwashed with water
  11. customdried in vacuo
  12. customchromatographed on silica eluting with 0-10% ethyl, acetate-hexane gradient
  13. additionFractions containing desired product
  14. customevaporated in vacuo
  15. customthe residue recrystallised from hexane

Sources & evidence

ORD record
ord-92889747bee847ea9ca3a01fcc1ce806
Source dataset
uspto-grants-2003_08
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US06605607B1

Reaction notes

Loading…

On this pageParticipantsProcedureWorkupSources & evidenceReaction notes