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| CAS No.: | 19755-53-4 |
|---|---|
| Name: | 2-Bromo-3-nitropyridine |
| Article Data: | 9 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H3BrN2O2 |
| Molecular Weight: | 202.995 |
| Synonyms: | 3-Nitro-2-bromopyridine; |
| EINECS: | -0 |
| Density: | 1.833 g/cm3 |
| Melting Point: | 122-125 °C(lit.) |
| Boiling Point: | 244 °C at 760 mmHg |
| Flash Point: | 101.4 °C |
| Appearance: | off-white to cream crystalline powder |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36-36/37/39-22 |
| PSA: | 58.71000 |
| LogP: | 2.27550 |
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Specification
The IUPAC name of 2-Bromo-3-nitropyridine is -bromo-3-nitropyridine. With the CAS registry number 19755-53-4, it is also named as Pyridine, 2-bromo-3-nitro-. The product's categories are Pyridine; Boronic Acid; C5 Heterocyclic Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Pyridines. Besides, it is off-white to cream crystalline powder, which should be stored in sealed container in a cool, dry place. In addition, its molecular formula is C5H3BrN2O2 and molecular weight is 202.99.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.17; (4)ACD/LogD (pH 7.4): 1.17; (5)ACD/BCF (pH 5.5): 4.56; (6)ACD/BCF (pH 7.4): 4.56; (7)ACD/KOC (pH 5.5): 103.14; (8)ACD/KOC (pH 7.4): 103.14; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.71 Å2; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 38.57 cm3; (15)Molar Volume: 110.6 cm3; (16)Polarizability: 15.29×10-24cm3; (17)Surface Tension: 59.4 dyne/cm; (18)Density: 1.833 g/cm3; (19)Flash Point: 101.4 °C; (20)Melting Point: 122-125 °C; (21)Enthalpy of Vaporization: 46.16 kJ/mol; (22)Boiling Point: 244 °C at 760 mmHg; (23)Vapour Pressure: 0.0485 mmHg at 25 °C.
Preparation of 2-Bromo-3-nitropyridine: this chemical can be prepared by Trifluoromethanesulfonic acid 3-nitropyridin-2-yl ester.
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This reaction needs Tetra-n-butylammonium bromide and Toluene by heating for 24 hours. The yield is 86 %.
Uses of 2-Bromo-3-nitropyridine: it can be used to produce 2-Bromo-pyridin-3-ylamine.
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This reaction needs Fe and glacial HOAc by heating for 2 hours. The yield is 66 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. It is also harmful by inhalation, in contact with skin and if swallowed. Please do not breathe dust. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=[N+]([O-])c1cccnc1Br
(2)InChI: InChI=1/C5H3BrN2O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H
(3)InChIKey: ZCCUFLITCDHRMG-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C5H3BrN2O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H
(5)Std. InChIKey: ZCCUFLITCDHRMG-UHFFFAOYSA-N