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Cas Database |
| Name |
5-Bromo-2-methyl-3-nitropyridine |
EINECS | 200-258-5 |
| CAS No. | 911434-05-4 | Density | 1.709 g/cm3 |
| PSA | 58.71000 | LogP | 2.58390 |
| Solubility | N/A | Melting Point |
38.0 to 42.0 °C |
| Formula | C6H5BrN2O2 | Boiling Point | 252.6 °C at 760 mmHg |
| Molecular Weight | 217.022 | Flash Point | 106.6 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | 22 | |
| Molecular Structure |
|
Hazard Symbols | Xn |
| Synonyms |
5-Bromo-2-methyl-3-nitropyridine;5-Bromo-3-nitropicoline;5-Bromo-2-methyl-3-nitrop...;5-Bromo-3-nitro-2-picoline;5-broMo-2-Methyl-3-n;Pyridine,5-broMo-2-Methyl-3-nitro- |
Article Data | 24 |
5-Bromo-2-methyl-3-nitropyridine Synthetic route
- 911434-04-3
2-(5-bromo-3-nitro-pyridin-2-yl)-malonic acid diethyl ester
- 911434-05-4
5-bromo-2-methyl-3-nitropyridine
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water for 5h; Heating / reflux; | 96% |
| With hydrogenchloride In water Reflux; | 95% |
| With hydrogenchloride; water for 5h; Reflux; | 89.7% |
- 67443-38-3
5-bromo-2-chloro-3-nitropyridine
- 105-53-3
diethyl malonate
- 911434-05-4
5-bromo-2-methyl-3-nitropyridine
| Conditions | Yield |
|---|---|
| Stage #1: 5-bromo-2-chloro-3-nitropyridine; diethyl malonate With sodium hydride In tetrahydrofuran at 20℃; for 3.5h; Stage #2: With hydrogenchloride; water Heating / reflux; Stage #3: With water; sodium carbonate pH=9; | 63.3% |
| Stage #1: 5-bromo-2-chloro-3-nitropyridine; diethyl malonate With sodium hydride In tetrahydrofuran at 20℃; for 3.5h; Stage #2: With hydrogenchloride; water Heating / reflux; Stage #3: With sodium carbonate pH=9; | 63.3% |
| Stage #1: 5-bromo-2-chloro-3-nitropyridine; diethyl malonate With sodium hydride In tetrahydrofuran at 20℃; for 3.5h; Stage #2: With hydrogenchloride; water Heating / reflux; Stage #3: With water; sodium carbonate pH=9; | 63.3% |
| Stage #1: diethyl malonate With sodium hydride In N,N-dimethyl-formamide; mineral oil at 20℃; for 0.333333h; Stage #2: 5-bromo-2-chloro-3-nitropyridine In N,N-dimethyl-formamide; mineral oil at 20 - 40℃; for 1.5h; Stage #3: With hydrogenchloride In water at 100℃; for 13h; | |
| Stage #1: diethyl malonate With sodium hydride In N,N-dimethyl-formamide; mineral oil at 20℃; Stage #2: 5-bromo-2-chloro-3-nitropyridine at 20 - 40℃; for 1.5h; |
- 67443-38-3
5-bromo-2-chloro-3-nitropyridine
- 911434-05-4
5-bromo-2-methyl-3-nitropyridine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium hydride / N,N-dimethyl-formamide / 40 °C / Inert atmosphere 2: hydrogenchloride / water / 110 °C / Inert atmosphere View Scheme | |
| Multi-step reaction with 2 steps 1.1: sodium hydride / N,N-dimethyl-formamide / 0 - 20 °C 1.2: 2 h / 100 °C 2.1: hydrogenchloride; water / 18 h / Reflux 2.2: 0 °C View Scheme | |
| Multi-step reaction with 2 steps 1.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 - 20 °C 1.2: 2 h / 100 °C 2.1: hydrogenchloride; water / 18 h / Reflux 2.2: 0 °C View Scheme |
- 911434-05-4
5-bromo-2-methyl-3-nitropyridine
- 4637-24-5
N,N-dimethyl-formamide dimethyl acetal
- 1229457-88-8
(E)-2-(5-bromo-3-nitropyridin-2-yl)-N,N-dimethylethen-1-amine
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at 90℃; for 4h; | 98% |
| In N,N-dimethyl-formamide at 90℃; for 4h; | 76% |
| In N,N-dimethyl-formamide at 20 - 90℃; for 7.5h; Large scale; |
- 911434-05-4
5-bromo-2-methyl-3-nitropyridine
| Conditions | Yield |
|---|---|
| With potassium carbonate; rac-diaminocyclohexane; copper(I) bromide In toluene at 90 - 100℃; Reagent/catalyst; Solvent; Inert atmosphere; | 96.3% |
- 911434-05-4
5-bromo-2-methyl-3-nitropyridine
- 4637-24-5
N,N-dimethyl-formamide dimethyl acetal
- 1227628-14-9
2-(5-bromo-3-nitropyridin-2-yl)-N,N-dimethylethenamine
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at 90℃; for 4.25h; Inert atmosphere; | 95.2% |
| In N,N-dimethyl-formamide at 90℃; for 0.25h; | 95.2% |
| In N,N-dimethyl-formamide at 10℃; for 5h; | |
| In N,N-dimethyl-formamide at 100℃; for 1h; |
- 877399-74-1
tert-butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
- 911434-05-4
5-bromo-2-methyl-3-nitropyridine
- 1229457-95-7
tert-butyl 4-[4-(6-methyl-5-nitropyridin-3-yl)-1H-pyrazol-1-yl]piperidine-1-carboxylate
| Conditions | Yield |
|---|---|
| Stage #1: 5-bromo-2-methyl-3-nitropyridine; tetrakis(triphenylphosphine) palladium(0) In 1,2-dimethoxyethane at 20℃; for 0.333333h; Stage #2: tert-butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)piperidine-1-carboxylate With potassium carbonate In 1,2-dimethoxyethane; isopropyl alcohol at 20 - 85℃; | 95% |
- 603143-27-7
(4,4,5,5-tetramethyl-2-[4-(methylsulfonyl)phenyl])-1,3,2-dioxaborolane
- 911434-05-4
5-bromo-2-methyl-3-nitropyridine
- 1353715-51-1
2-methyl-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
| Conditions | Yield |
|---|---|
| With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 80℃; for 12h; Inert atmosphere; | 94% |
- 911434-05-4
5-bromo-2-methyl-3-nitropyridine
- 1066-54-2
trimethylsilylacetylene
- 1228962-69-3
2-methyl-3-nitro-5-[(trimethylsilyl)ethynyl]pyridine
| Conditions | Yield |
|---|---|
| With triethylamine; bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide at 80℃; for 4h; | 91% |
- 7223-38-3
N,N-Dimethylpropargylamin
- 911434-05-4
5-bromo-2-methyl-3-nitropyridine
- 1286218-46-9
N,N-dimethyl-3-(6-methyl-5-nitropyridin-3-yl)prop-2-yn-1-amine
| Conditions | Yield |
|---|---|
| With diethylamine; bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide In N,N-dimethyl-formamide at 20℃; for 15h; Product distribution / selectivity; | 91% |
| With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; diethylamine at 20℃; Darkness; Reflux; | 91% |
5-Bromo-2-methyl-3-nitropyridine Specification
The 5-Bromo-2-methyl-3-nitropyridine, with the CAS registry number 911434-05-4, is also called pyridine, 5-bromo-2-methyl-3-nitro-. It should be stored at dry and cool environment. And the molecular formula of the chemical is C6H5BrN2O2.
The characteristics of 5-Bromo-2-methyl-3-nitropyridine are as followings: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.85; (4)ACD/LogD (pH 7.4): 1.85; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 58.71 Å2; (9)Index of Refraction: 1.599; (10)Molar Refractivity: 43.4 cm3; (11)Molar Volume: 126.9 cm3; (12)Polarizability: 17.2×10-24cm3; (13)Surface Tension: 54.5 dyne/cm; (14)Density: 1.709 g/cm3; (15)Flash Point: 106.6 °C; (16)Enthalpy of Vaporization: 47.02 kJ/mol; (17)Boiling Point: 252.6 °C at 760 mmHg; (18)Vapour Pressure: 0.0305 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1c(cc(cn1)Br)[N+](=O)[O-]
(2)InChI: InChI=1/C6H5BrN2O2/c1-4-6(9(10)11)2-5(7)3-8-4/h2-3H,1H3
(3)InChIKey: FZZLWWNOYMHSIS-UHFFFAOYAD
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