3-Bromo-4-nitropyridine 1-oxide

Details:

1. Introduction of 3-Bromo-4-nitropyridine 1-oxide
3-Bromo-4-nitropyridine 1-oxide 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 IUPAC name of 3-Bromo-4-nitropyridine N-oxide is 3-bromo-4-nitro-1-oxidopyridin-1-ium.

2. Properties of 3-Bromo-4-nitropyridine 1-oxide
(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.

3. Structure Descriptors of 3-Bromo-4-nitropyridine 1-oxide
(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

4. Other details of 3-Bromo-4-nitropyridine 1-oxide
When you are using 3-Bromo-4-nitropyridine 1-oxide, 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.