ChemicalBook--->CAS DataBase List--->847490-69-1

847490-69-1

847490-69-1 Structure

847490-69-1 Structure
IdentificationBack Directory
[Name]

4-IODOISOXAZOLE
[CAS]

847490-69-1
[Synonyms]

4-Lodoisoxazole
4-IODOISOXAZOLE
4-iodo-1,2-oxazole
Isoxazole, 4-iodo-
[Molecular Formula]

C3H2INO
[MDL Number]

MFCD09999222
[MOL File]

847490-69-1.mol
[Molecular Weight]

194.96
Chemical PropertiesBack Directory
[Boiling point ]

214.8±13.0 °C(Predicted)
[density ]

2.227±0.06 g/cm3(Predicted)
[storage temp. ]

Keep in dark place,Sealed in dry,Store in freezer, under -20°C
[form ]

solid
[pka]

-3.78±0.50(Predicted)
[color ]

Yellow
[InChI]

InChI=1S/C3H2INO/c4-3-1-5-6-2-3/h1-2H
[InChIKey]

BKACOOKVHZFHEW-UHFFFAOYSA-N
[SMILES]

O1C=C(I)C=N1
Safety DataBack Directory
[Symbol(GHS) ]

Skull and Crossbones (GHS06)Health Hazard (GHS08)Environment (GHS09)
GHS06,GHS08,GHS09
[Signal word ]

Danger
[Hazard statements ]

H301+H311+H331-H371-H373-H317-H410
[Precautionary statements ]

P501-P273-P272-P260-P270-P271-P264-P280-P391-P308+P311-P361+P364-P333+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
[HS Code ]

2934999090
Spectrum DetailBack Directory
[Spectrum Detail]

4-IODOISOXAZOLE(847490-69-1)1HNMR
Hazard InformationBack Directory
[Synthesis]

Isoxazole

288-14-2

4-IODOISOXAZOLE

847490-69-1

Synthesis of Intermediate 46: 3-(Isoxazol-4-yl)benzaldehyde: Step 1: Synthesis of 4-iodoisoxazole: To a solution of N-iodosuccinimide (NIS, 23.0 g, 100 mmol) in trifluoroacetic acid (TFA, 200 mL) was added isoxazole (6.9 g, 100 mmol) all at once at room temperature. The reaction mixture was stirred for 18 hours. After completion of the reaction, the mixture was partitioned between petroleum ether (PE, 200 mL) and water (1000 mL). The organic phase was separated, washed with saturated sodium bisulfate solution, dried over anhydrous sodium sulfate (Na2SO4), filtered and concentrated to give the yellow solid product 4-iodoisoxazole (1.2 g, 7% yield).

[References]

[1] Angewandte Chemie - International Edition, 2016, vol. 55, # 43, p. 13580 - 13584
[2] Angew. Chem., 2016, vol. 128, p. 13778 - 13782,5
[3] Patent: US2006/46991, 2006, A1. Location in patent: Page/Page column 50
[4] Patent: WO2006/21886, 2006, A1. Location in patent: Page/Page column 83
[5] Patent: WO2011/38204, 2011, A1. Location in patent: Page/Page column 150
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