| Identification | Back Directory |  [Name]
  4-Fluoro-3-iodo-1H-indazole |  [CAS]
  518990-32-4 |  [Synonyms]
  4-FLUORO-3-IODOINDAZOLE 4-FLUORO-3-IODO-2H-INDAZOLE 4-FLUORO-3-IODO (1H)INDAZOLE 1H-Indazole, 4-fluoro-3-iodo- 4-Fluoro-3-iodo-1H-indazole  97% |  [EINECS(EC#)]
  200-258-5 |  [Molecular Formula]
  C7H4FIN2 |  [MDL Number]
  MFCD07781590 |  [MOL File]
  518990-32-4.mol |  [Molecular Weight]
  262.02 |  
 | Chemical Properties | Back Directory |  [Boiling point ]
  361.4±22.0 °C(Predicted) |  [density ]
  2.158±0.06 g/cm3(Predicted) |  [storage temp. ]
  under inert gas (nitrogen or Argon) at 2–8 °C |  [pka]
  11.26±0.40(Predicted) |  [Appearance]
  Off-white to light brown Solid |  [InChI]
  InChI=1S/C7H4FIN2/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H,10,11) |  [InChIKey]
  PYFIFZHAAHFPEC-UHFFFAOYSA-N |  [SMILES]
  N1C2=C(C(F)=CC=C2)C(I)=N1 |  
 | Hazard Information | Back Directory |  [Uses]
  4-Fluoro-3-iodo-1h-indazole |  [Synthesis]
 
 Step 1: Preparation of 4-fluoro-3-iodo-1H-indazole (B-2). Iodine (I2) (18.64 g, 73.46 mmol) and potassium hydroxide (KOH) (7.73 g, 137.7 mmol) were sequentially added to a stirring solution of 4-fluoro-1H-indazole (B-i) (5.00 g, 36.73 mmol) in DMF (80 mL) at room temperature. After 2 hours of reaction, thin layer chromatography (TLC) monitoring showed completion of the reaction. The reaction mixture was slowly poured into 10% aqueous sodium bisulfite (NaHSO3) (200 mL) and extracted with ethyl acetate (EA) (3 x 200 mL). The organic layers were combined, washed sequentially with water (100 mL) and saturated saline (2×200 mL), dried over anhydrous sodium sulfate (Na2SO4), filtered and concentrated. The crude product was washed with petroleum ether (PE) to give a yellow solid B-2 (8.33 g) in 86.5% yield.The physical characterization data of B-2 were as follows: liquid chromatography-mass spectrometry (LCMS) (electrospray ionization, ESI): calculated value of C7H4FIN2, 261.9; measured value of [M + H]+ = 262.9.  |  [References]
  [1] Patent: WO2014/26328,  2014,  A1. Location in patent: Page/Page column 43-44 [2] Patent: WO2014/28597,  2014,  A2. Location in patent: Page/Page column 59 [3] Patent: US2015/191434,  2015,  A1. Location in patent: Paragraph 0309 [4] Patent: WO2015/25025,  2015,  A1. Location in patent: Page/Page column 184 [5] Patent: WO2014/28591,  2014,  A2. Location in patent: Page/Page column 42-43 |  
  
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