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| CAS No.: | 98027-81-7 |
|---|---|
| Name: | 2,6-Dibromo-4-nitropyridine N-oxide |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C5H2Br2N2O3 |
| Molecular Weight: | 297.89 |
| Synonyms: | 2,6-dibromo-4-nitro-1-oxidopyridin-1-ium |
| EINECS: | 145-896-5 |
| Density: | 2.42 g/cm3 |
| Boiling Point: | 456.1 °C at 760 mmHg |
| Flash Point: | 229.7 °C |
| PSA: | 71.28000 |
| LogP: | 3.07150 |
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Specification
The 2,6-Dibromo-4-nitropyridine N-oxide is an organic compound with the formula C5H2Br2N2O3. The IUPAC name of this chemical is 2,6-dibromo-1-hydroxy-4-nitropyridin-1-ium. With the CAS registry number 98027-81-7, it is also named as pyridine, 2,6-dibromo-4-nitro-, 1-oxide.
The other characteristics of 2,6-Dibromo-4-nitropyridine N-oxide can be summarized as: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.55; (4)ACD/LogD (pH 7.4): 0.55; (5)ACD/BCF (pH 5.5): 1.55; (6)ACD/BCF (pH 7.4): 1.55; (7)ACD/KOC (pH 5.5): 47.62; (8)ACD/KOC (pH 7.4): 47.62; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.72; (13)Molar Refractivity: 48.61 cm3; (14)Molar Volume: 123 cm3; (15)Polarizability: 19.27×10-24 cm3; (16)Surface Tension: 77.3 dyne/cm; (17)Enthalpy of Vaporization: 68.86 kJ/mol; (18)Vapour Pressure: 4.49E-08 mmHg at 25°C; (19)Exact Mass: 298.848996; (20)MonoIsotopic Mass: 296.851042; (21)Topological Polar Surface Area: 69.9; (22)Heavy Atom Count: 12; (23)Formal Charge: 1; (24)Complexity: 174.
People can use the following data to convert to the molecule structure.
1. SMILES:c1c(cc([n+](c1Br)[O-])Br)[N+](=O)[O-]
2. InChI:InChI=1/C5H2Br2N2O3/c6-4-1-3(9(11)12)2-5(7)8(4)10/h1-2H
3. InChIKey:MJEDSUKRJRIBKE-UHFFFAOYAL
4. Std. InChI:InChI=1S/C5H2Br2N2O3/c6-4-1-3(9(11)12)2-5(7)8(4)10/h1-2H
5. Std. InChIKey:MJEDSUKRJRIBKE-UHFFFAOYSA-N