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3-BroMo-4-nitropyrazole

3-BroMo-4-nitropyrazole structure

CAS No:
784193-37-9
Formula:
C3H2BrN3O2
Chemical Name:
3-BroMo-4-nitropyrazole
Synonyms:
3-Bromo-4-nitro-1H-pyrazole;3-Bromo-4-nitropyrazole;5-bromo-4-nitro-1H-pyrazole;SCHEMBL4111984;SCHEMBL8952188;DTXSID30720885;KS-00000R6E;MFCD19441764;ZINC79006875;AKOS016011909
Categories:
Chemical Reagents > Organic Reagents

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3-BroMo-4-nitropyrazole Basic Attributes

Molecular Weight：

191.97088

Exact Mass：

190.933029

DSSTox ID：

DTXSID30720885

HScode：

2933199090

Characteristics

PSA：

74.5

XLogP3：

1.1

Density：

2.2±0.1 g/cm3

Flash Point：

152.4±22.3 °C

Refractive Index：

1.664

Safety Information

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

3-BroMo-4-nitropyrazole Use and Manufacturing

To a mixture of To a solution of To a solution of 3-bromo-1H-pyrazole (10 g, 68.0 mmol) in H2SO4 (50 mL) was added HNO3 (10.7 g, 170 mmol) at 0-10 C. Then, the mixture was stirred at 80 C. for 2 hours. On completion, the mixture was cooled to 25 C. Then, the mixture was poured into ice/water (300 mL), then extracted with EA (3×150 mL). The combined organic layer was washed with sat. aq. NaHCO3 (100 mL) and brine (100 mL), dried over Na2SO4, and filtered. The filtrate was concentrated in vacuo to give the title compound (11.2 g, 85% yield) as yellow solid. 1H NMR (400 MHz, DMSO-d6) delta 8.94 (s, 1H).General procedure: To a solution of pyrazole 1-13 (1 equiv.) and trifluoroacetic acid (0.01 equiv.) in dichloromethane(for 1 mol of pyrazole - 1 L of dichloromethane were used) ethyl vinyl ether (1.27 equiv.) wasadded dropwise, keeping the temperature between 28-32 C (exothermic reaction) and left to stir atroom temperature for 12-78 hours. Dichloromethane was washed with saturated NaHCO3 solution(1 × 250 mL - for 1 L of dichloromethane) then with deionized H2O (1 × 250 mL). Organic layerwas dried with anhydrous Na2SO4, and evaporated under reduced pressure. Products were purifiedby distillation or recrystallization.

Computed Properties

Molecular Weight:191.97
XLogP3:1.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Exact Mass:190.93304
Monoisotopic Mass:190.93304
Topological Polar Surface Area:74.5
Heavy Atom Count:9
Complexity:125
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Manufactory Supplier of 4-(Pentafluorothio)aniline,Pentafluoro,Pentafluorothio,Pentafluorosulfur,[4-(bromomethyl)phenyl]-pentafluoro-lambda6-sulfane,[4-(pentafluoro-sulfanyl)phenyl]acetic acid

784193-37-9 5-bromo-4-nitro-1H-pyrazole

CAS No.: 784193-37-9

Grade: Industrial Grade

Content: 95%

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