Name: 3-BROMO-4-NITROPYRIDINE N-OXIDE
SKU: 1678-49-5

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Basic Information

Molecular Structure:
CAS No.:	1678-49-5
Name:	3-BROMO-4-NITROPYRIDINE N-OXIDE
Article Data:	1

Formula:	C₅H₃BrN₂O₃
Molecular Weight:	218.994
Synonyms:	3-Bromo-4-nitropyridine N-oxide;3-Bromo-4-nitropyridine oxide;
EINECS:	-0
Density:	1.98 g/cm³
Melting Point:	152-154 °C
Boiling Point:	393 °C at 760 mmHg
Flash Point:	191.5 °C
Solubility:	Sparingly Soluble in water (0.92 g/L at 25°C).
Appearance:	yellow crystalline powder
Hazard Symbols:	R20/21/22-36/37/38:;
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
PSA:	71.28000
LogP:	2.30900

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Specification

The IUPAC name of 3-Bromo-4-nitropyridine N-oxide is 3-bromo-4-nitro-1-oxidopyridin-1-ium. With the CAS registry number 1678-49-5, it is also named as Pyridine,3-bromo-4-nitro-, 1-oxide. The product's categories are Pyridine; Pyridines; Pyrdines. Besides, it is yellow crystalline powder, which should be stored in closed container in a cool, dry place. In addition, its molecular formula is C₅H₃BrN₂O₃ and molecular weight is 218.99.

The other characteristics of 3-Bromo-4-nitropyridine N-oxide can be summarized as: (1)ACD/LogP: 0.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.02; (4)ACD/LogD (pH 7.4): 0.02; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.44; (8)ACD/KOC (pH 7.4): 24.44; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.93 Å²; (13)Index of Refraction: 1.666; (14)Molar Refractivity: 41.05 cm³; (15)Molar Volume: 110.4 cm³; (16)Polarizability: 16.27×10^-24cm³; (17)Surface Tension: 71.7 dyne/cm; (18)Density: 1.98 g/cm³; (19)Flash Point: 191.5 °C; (20)Melting Point: 152-154 °C; (21)Enthalpy of Vaporization: 61.77 kJ/mol; (22)Boiling Point: 393 °C at 760 mmHg; (23)Vapour Pressure: 4.99E-06 mmHg at 25 °C.

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. 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-])c1cc[n+]([O-])cc1Br
(2)InChI: InChI=1/C5H3BrN2O3/c6-4-3-7(9)2-1-5(4)8(10)11/h1-3H
(3)InChIKey: YZQMKADIENBVLH-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C5H3BrN2O3/c6-4-3-7(9)2-1-5(4)8(10)11/h1-3H
(5)Std. InChIKey: YZQMKADIENBVLH-UHFFFAOYSA-N