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42098-25-9

42098-25-9 Structure

42098-25-9 Structure
IdentificationBack Directory
[Name]

5-chloro-1-Methyl-4-nitro-1H-pyrazole
[CAS]

42098-25-9
[Synonyms]

100082
5-Chloro-1-methyl-4-nitropyrazole
5-chloro-1-Methyl-4-nitro-1H-pyrazole
5-CHLORO-1-METHYL-4-NITRO-1H-IMADAZOLE
1H-Pyrazole, 5-chloro-1-Methyl-4-nitro-
5-Chloro-1-methyl-4-nitro-1H-pyrazole 97%
[Molecular Formula]

C4H4ClN3O2
[MDL Number]

MFCD21607270
[MOL File]

42098-25-9.mol
[Molecular Weight]

161.55
Chemical PropertiesBack Directory
[Melting point ]

135-137℃
[Boiling point ]

273℃
[density ]

1.65
[Fp ]

119℃
[storage temp. ]

Inert atmosphere,2-8°C
[pka]

-3.31±0.10(Predicted)
[Appearance]

White to yellow Solid
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H332-H335
[Precautionary statements ]

P261-P280-P305+P351+P338
[HS Code ]

29331990
Questions And AnswerBack Directory
[Application]

5-Chloro-1-methyl-4-nitropyrazole can be used as an organic synthesis intermediate and a pharmaceutical intermediate in laboratory research and development processes and in the synthesis of pharmaceutical chemicals.
Hazard InformationBack Directory
[Synthesis]

1-METHYL-4-NITROPYRAZOLE

3994-50-1

5-chloro-1-Methyl-4-nitro-1H-pyrazole

42098-25-9

Example 1: General procedure for the synthesis of 5-chloro-1-methyl-4-nitro-1H-pyrazole from 1-methyl-4-nitropyrazole (a) Synthesis of 5-chloro-1-methyl-4-nitro-1H-pyrazole A THF solution of lithium bis(trimethylsilyl)amide (1.0 M, 65 mL, 65 mmol) was slowly added dropwise to a solution of dichloromethane (120 mL) containing 1-methyl-4-nitro-1H-pyrazole (5.50 g, 43.3 mmol) and hexachloroethane (10.54 g, 44.5 mmol) at 25 °C. The reaction mixture was stirred continuously at 25 °C for 60 min, followed by quenching the reaction with 1 mL of water. The mixture was concentrated to dryness and the residue was washed sequentially with 50 mL of water, saturated NaHCO3 solution (2 x 30 mL) and 30 mL of brine, and finally dried under vacuum to give 6.50 g of the target product in 93% yield. MS(ESI) m/z: 162.0 [M+H]+. 1H NMR (500MHz, CDCl3) δ: 8.15 (s, 1H), 3.92 (s, 3H).

[References]

[1] Patent: WO2016/90380, 2016, A1. Location in patent: Paragraph 0021
[2] Patent: US2015/57265, 2015, A1. Location in patent: Paragraph 0714
[3] Patent: CN108373476, 2018, A. Location in patent: Paragraph 0237-0239; 0242; 0243; 0290; 0294
[4] Patent: US2011/251176, 2011, A1. Location in patent: Page/Page column 103
[5] Patent: US2013/79321, 2013, A1. Location in patent: Paragraph 0177; 0178; 0179
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