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518990-32-4

518990-32-4 Structure

518990-32-4 Structure
IdentificationBack 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 PropertiesBack 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
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
[HS Code ]

2933998090
Hazard InformationBack Directory
[Uses]

4-Fluoro-3-iodo-1h-indazole
[Synthesis]

4-FLUORO (1H)INDAZOLE

341-23-1

4-Fluoro-3-iodo-1H-indazole

518990-32-4

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
Spectrum DetailBack Directory
[Spectrum Detail]

4-Fluoro-3-iodo-1H-indazole(518990-32-4)1HNMR
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