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Phosphorus tribromide → 5-(Bromomethyl)-1-methyl-3-nitro-1H-pyrazole

HRID 449673
Notes
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Reaction equation

HRID 449673 reaction equation
[CH3:1][N:2]1[C:6]([CH2:7]O)=[CH:5][C:4]([N+:9]([O-:11])=[O:10])=[N:3]1.P(Br)(Br)[Br:13].C(=O)(O)[O-].[Na+]>C(Cl)(Cl)Cl.ClCCl>[Br:13][CH2:7][C:6]1[N:2]([CH3:1])[N:3]=[C:4]([N+:9]([O-:11])=[O:10])[CH:5]=1
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

6

Reactant 3

HCID 24614Phosphorus tribromideHCID 516892Sodium BicarbonateHCID 50896828(1-methyl-3-nitro-1H-pyrazol-5-yl)methanol

Product 1

HCID 585403565-(Bromomethyl)-1-methyl-3-nitro-1H-pyrazoleYield 63%

Reagents, catalysts & solvents 2

HCID 6212ChloroformSolvent
HCID 6344
Dichloromethane
Solvent

Procedure

To a solution of (1-methyl-3-nitro-1H-pyrazol-5-yl)methanol (496 mg, 3.16 mmol) in chloroform (10 mL) at 0° C. was added phosphorus tribromide (854 mg, 0.30 mL, 3.16 mmol) drop wise via syringe. The resulting solution was warmed to room temperature and stirred for 1 h. The resulting solution was cooled to 0° C. and diluted with dichloromethane (50 ml). The resulting solution was made basic (pH 8.5) with saturated aqueous sodium bicarbonate (20 mL). The layers were separated, and the aqueous layer was extracted with dichloromethane (3×20 mL). The combined organic layers were dried over magnesium sulfate. The resulting mixture was filtered and concentrated in vacuo and the residue purified by flash chromatography (silica gel, 40 g, 20% to 40% ethyl acetate in hexanes) to give 5-(bromomethyl)-1-methyl-3-nitro-1H-pyrazole (436 mg, 63%) as a white solid.

Workup

  1. temperatureThe resulting solution was cooled to 0° C.
  2. customThe layers were separated
  3. extractionthe aqueous layer was extracted with dichloromethane (3×20 mL)
  4. dry with materialThe combined organic layers were dried over magnesium sulfate
  5. filtrationThe resulting mixture was filtered
  6. concentrationconcentrated in vacuo
  7. customthe residue purified by flash chromatography (silica gel, 40 g, 20% to 40% ethyl acetate in hexanes)

Sources & evidence

ORD record
ord-2a746e58ff6c4d01a4508342611598c8
Source dataset
uspto-grants-2013_07
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08481540B2

Reaction notes

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On this pageParticipantsProcedureWorkupSources & evidenceReaction notes