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Cfc 113 → 5-chloro-1-isopropyl-1H-[1,2,4]triazole

HRID 1498177
Notes
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Reaction equation

HRID 1498177 reaction equation
[CH:1]([N:4]1[CH:8]=[N:7][CH:6]=[N:5]1)([CH3:3])[CH3:2].C([Li])CCC.[Cl:14]C(F)(Cl)C(F)(F)Cl>C1COCC1>[Cl:14][C:8]1[N:4]([CH:1]([CH3:3])[CH3:2])[N:5]=[CH:6][N:7]=1
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

5

Reactant 3

HCID 6428Cfc 113HCID 127624431-(propan-2-yl)-1H-1,2,4-triazoleHCID 178418339Butyllithium2×

Product 1

HCID 541456465-chloro-1-isopropyl-1H-[1,2,4]triazoleYield 141%

Reagents, catalysts & solvents 1

HCID 8028TetrahydrofuranSolvent

Procedure

Under an atmosphere of nitrogen a solution of 1-isopropyl-1H-[1,2,4]triazole (19 mmol) in THF (50 mL) at −78° C. was treated with n-butyllithium (11.4 mL, 2.5 M, 28.5 mmol) dropwise giving a cream yellow suspension. Further n-butyllithium (3.8 mL, 2.5 M, 9.5 mmol) was added after 1 h and stirring continued for a further 1.5 h. 1,1,2-trichlorotrifluoroethane (4.57 mL, 38 mmol) was added dropwise giving a dark brown solution. The resultant reaction mixture was stirred for 15 min before being quenched by the addition of saturated aqueous NaHCO3 (20 mL) then allowed to warm to RT. The resultant mixture was extracted twice with diethyl ether, the combined organic extracts dried (Na2SO4), filtered and concentrated in vacuo to give 5-Chloro-1-isopropyl-1H-[1,2,4]triazole as a dark oil (3.9 g) which was used in the subsequent step without further purification. 1H NMR δ (ppm) (CDCl3): 7.85 (1 H, s), 4.73-4.63 (1 H, m), 1.54-1.46 (6 H, m).

Workup

  1. customdropwise giving a cream yellow suspension
  2. customgiving a dark brown solution
  3. customThe resultant reaction mixture
  4. stirringwas stirred for 15 min
  5. custombefore being quenched by the addition of saturated aqueous NaHCO3 (20 mL)
  6. extractionThe resultant mixture was extracted twice with diethyl ether
  7. dry with materialthe combined organic extracts dried (Na2SO4)
  8. filtrationfiltered
  9. concentrationconcentrated in vacuo

Sources & evidence

ORD record
ord-4473c5fefa5740438112e8cb1c18c405
Source dataset
uspto-grants-2015_12
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US09198918B2

Reaction notes

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On this pageParticipantsProcedureWorkupSources & evidenceReaction notes