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Bromide ion → 5-Chloro-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-2(3H)-benzoxazolone

HRID 650048
Notes
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Reaction equation

HRID 650048 reaction equation
BrBr.[F:3][C:4]([F:15])([F:14])[C:5]1[CH:10]=[CH:9][C:8]([C:11](=[O:13])[CH3:12])=[CH:7][CH:6]=1.[CH:16]1[C:21]([Cl:22])=[CH:20][C:19]2[NH:23][C:24]([O:26][C:18]=2[CH:17]=1)=[O:25].[H-].[Na+].[Br-]>C(OCC)C.O1CCOCC1.CN(C=O)C.O>[Cl:22][C:21]1[CH:16]=[CH:17][C:18]2[O:26][C:24](=[O:25])[N:23]([CH2:12][C:11](=[O:13])[C:8]3[CH:7]=[CH:6][C:5]([C:4]([F:14])([F:15])[F:3])=[CH:10][CH:9]=3)[C:19]=2[CH:20]=1
ParticipantsConditionsProcedureWorkupSources & evidenceReaction notes

Participants

10

Reactant 5

HCID 259Bromide ionHCID 2733ChlorzoxazoneHCID 24408BromineHCID 24758Sodium hydrideHCID 697311-(4-(Trifluoromethyl)phenyl)ethan-1-one

Product 1

HCID 161055905-Chloro-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-2(3H)-benzoxazoloneYield 95.2%

Reagents, catalysts & solvents 4

HCID 962WaterSolventHCID 3283Diethyl EtherSolventHCID 6228DimethylformamideSolventHCID 312751,4-DioxaneSolvent

Conditions

Temperature
60 °C

Procedure

Bromine (0.67 ml, 13 mmol) was added dropwise to a solution of 4′-(trifluoromethyl)acetophenone (2.5 g, 13 mmol) in diethylether (20 ml) and 1,4-dioxane (10 ml) at room temperature. Chlorzoxazone (2.19 g, 13 mmol) was treated with sodium hydride (400 mg, 13 mmol) in DMF for 15 min. under N2 and transferred by cannulation into the freshly prepared solution of bromide. The reaction mixture was stirred at 60° C. for 3 h, and poured into water (1 vol). The product was extracted with ethyl acetate, and the organic layer washed with water and brine and dried. Concentration gave a solid 4.4 g (93%) which was recrystallized from acetonitrile. mp 188-189° C.; IR(KBr, υ=cm−1) 1776, 1704, 1330, 1226, 1122; 1H NMR (300 MHz, DMSO-d6) δ 5.64 (2H, s), 7.20 (1H, dd, J=8.6 Hz, 2.1 Hz), 7.44 (1H, d, J=8.5 Hz), 7.57 (1H, d, J=2.1 Hz), 7.99 (2H, d, J=8.3 Hz), 8.27 (2H, d, J=8.1 Hz); MS(DCl)m/Z: 356 (MH+) Anal. calcd. for C16H9ClF3NO3: C, 54.03; H, 2.55; N, 3.94. Found: C, 53.73; H, 2,43; N, 3.88.

Workup

  1. extractionThe product was extracted with ethyl acetate
  2. washthe organic layer washed with water and brine
  3. customdried
  4. concentrationConcentration

Sources & evidence

ORD record
ord-401f52509e6544a599f04e9df2872f4d
Source dataset
uspto-grants-2001_08
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US06271249B1

Reaction notes

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On this pageParticipantsConditionsProcedureWorkupSources & evidenceReaction notes