| Identification | More | [Name]
4-Iodo-1-methyl-1H-pyrazole | [CAS]
39806-90-1 | [Synonyms]
1-METHYL-4-IODO-1H-PYRAZOLE
4-IODO-1-METHYL-1H-PYRAZOLE | [Molecular Formula]
C4H5IN2 | [MDL Number]
MFCD05663860 | [Molecular Weight]
208 | [MOL File]
39806-90-1.mol |
| Chemical Properties | Back Directory | [Appearance]
off-white semi-transparent crystals or | [Melting point ]
61-67 °C
| [Boiling point ]
105-106 °C(Press: 15 Torr) | [density ]
2.07±0.1 g/cm3(Predicted) | [storage temp. ]
Keep in dark place,Sealed in dry,Room Temperature | [solubility ]
soluble in Methanol | [form ]
Crystals or Crystalline Needles | [pka]
0.35±0.10(Predicted) | [color ]
Off-white semi-transparent | [Water Solubility ]
Insoluble | [InChI]
InChI=1S/C4H5IN2/c1-7-3-4(5)2-6-7/h2-3H,1H3 | [InChIKey]
RSDRDHPLXWMTRJ-UHFFFAOYSA-N | [SMILES]
N1(C)C=C(I)C=N1 | [CAS DataBase Reference]
39806-90-1(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin .
R41:Risk of serious damage to eyes.
R37/38:Irritating to respiratory system and skin . | [Safety Statements ]
S37/39:Wear suitable gloves and eye/face protection .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S39:Wear eye/face protection . | [WGK Germany ]
3 | [HazardClass ]
IRRITANT | [HS Code ]
29331990 |
| Hazard Information | Back Directory | [Chemical Properties]
off-white semi-transparent crystals or | [Uses]
suzuki reaction | [Synthesis]
Under nitrogen protection, 4-iodo-1H-pyrazole (1.58 g, 8.0 mmol) was dissolved in anhydrous tetrahydrofuran and added dropwise to a freshly prepared suspension of sodium hydride (0.21 g, 8.7 mmol). The reaction mixture was stirred at room temperature for 3 h. Then iodomethane (1.0 mL, 2.24 g, 15.8 mmol) was slowly added dropwise. Stirring of the reaction mixture was continued for 12 h. The reaction was subsequently quenched by the addition of about 50 mL of water. The crude product was extracted with ether and the organic phase was dried over anhydrous sodium sulfate. Concentration under reduced pressure to remove the solvent gave 1-methyl-4-iodo-pyrazole as a pale yellow solid. Yield: 1.64 g, 98% yield. | [References]
[1] Heterocycles, 2018, vol. 96, # 7, p. 1203 - 1215
[2] Patent: US6797723, 2004, B1. Location in patent: Page/Page column 97
[3] Patent: WO2014/22128, 2014, A1. Location in patent: Paragraph 0186
[4] Patent: CN103539777, 2016, B. Location in patent: Paragraph 0455;0456
[5] Patent: WO2012/123745, 2012, A1. Location in patent: Page/Page column 70 |
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