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3-Bromo-4-nitropyridine 1-oxide

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Name

3-Bromo-4-nitropyridine 1-oxide

EINECS -0
CAS No. 1678-49-5 Density 1.98 g/cm3
PSA 71.28000 LogP 2.30900
Solubility Sparingly Soluble in water (0.92 g/L at 25°C). Melting Point 152-154 °C
Formula C5H3BrN2O3 Boiling Point 393 °C at 760 mmHg
Molecular Weight 218.994 Flash Point 191.5 °C
Transport Information N/A Appearance yellow crystalline powder
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 1678-49-5 (3-BROMO-4-NITROPYRIDINE N-OXIDE) Hazard Symbols R20/21/22-36/37/38:;
Synonyms

3-Bromo-4-nitropyridine N-oxide;3-Bromo-4-nitropyridine oxide;

Article Data 1

3-Bromo-4-nitropyridine 1-oxide 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

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