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CAS No.: | 31872-65-8 |
---|---|
Name: | 3-Bromo-4-hydroxy-5-nitropyridine |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C5H3BrN2O3 |
Molecular Weight: | 218.994 |
Synonyms: | 3-Bromo-4-hydroxy-5-nitropyridine;3-Bromo-5-nitropyridin-4-ol; |
Density: | 1.98g/cm3 |
Boiling Point: | 291.7 °C at 760 mmHg |
Flash Point: | 130.2 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 78.94000 |
LogP: | 1.98110 |
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The 3-bromo-5-nitro-4-pyridone, with CAS registry number 31872-65-8, has the systematic name of 3-bromo-5-nitropyridin-4(1H)-one. Besides this, it is also called 4(1H)-Pyridinone, 3-bromo-5-nitro-. And the chemical formula of this chemical is C5H3BrN2O3.
Physical properties of 3-bromo-5-nitro-4-pyridone: (1)ACD/LogP: -1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 4.06; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 66.13 Å2; (11)Index of Refraction: 1.647; (12)Molar Refractivity: 40.04 cm3; (13)Molar Volume: 110.1 cm3; (14)Polarizability: 15.87×10-24cm3; (15)Surface Tension: 65.7 dyne/cm; (16)Density: 1.98 g/cm3; (17)Flash Point: 130.2 °C; (18)Enthalpy of Vaporization: 53.11 kJ/mol; (19)Boiling Point: 291.7 °C at 760 mmHg; (20)Vapour Pressure: 0.00192 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1C(\[N+]([O-])=O)=C/N/C=C1/Br
(2)InChI: InChI=1/C5H3BrN2O3/c6-3-1-7-2-4(5(3)9)8(10)11/h1-2H,(H,7,9)
(3)InChIKey: IIIJPRRVYYWKQW-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C5H3BrN2O3/c6-3-1-7-2-4(5(3)9)8(10)11/h1-2H,(H,7,9)
(5)Std. InChIKey: IIIJPRRVYYWKQW-UHFFFAOYSA-N