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| CAS No.: | 59290-82-3 |
|---|---|
| Name: | 3-Nitroisonicotinic acid |
| Molecular Structure: | |
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| Formula: | C6H4N2O4 |
| Molecular Weight: | 168.11 |
| Synonyms: | Isonicotinicacid, 3-nitro- (6CI);3-Nitroisonicotinic acid;4-Carboxy-3-nitropyridine;3-nitropyridine-4-carboxylic acid;3-Nitroisonicotinic acid;4-pyridinecarboxylic acid, 3-nitro-; |
| Density: | 1.57 g/cm3 |
| Melting Point: | ca 220℃ |
| Boiling Point: | 467.3 °C at 760 mmHg |
| Flash Point: | 236.4 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 96.01000 |
| LogP: | 1.21120 |
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Specification
The 3-Nitroisonicotinic acid, with the CAS registry number 59290-82-3, has the systematic name of 3-nitropyridine-4-carboxylic acid. It bleongs to the product categories of Pyridines and Carboxylic Acids. And the molecular formula of this chemical is C6H4N2O4.
The physical properties of 3-Nitroisonicotinic acid are as following: (1)ACD/LogP: 0.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.79; (4)ACD/LogD (pH 7.4): -2.84; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 85.01 Å2; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 37.81 cm3; (15)Molar Volume: 107 cm3; (16)Polarizability: 14.99 10-24cm3; (17)Surface Tension: 78.9 dyne/cm; (18)Density: 1.57 g/cm3; (19)Flash Point: 236.4 °C; (20)Enthalpy of Vaporization: 76.83 kJ/mol; (21)Boiling Point: 467.3 °C at 760 mmHg; (22)Vapour Pressure: 1.56E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(C(=O)O)ccnc1
(2)InChI: InChI=1/C6H4N2O4/c9-6(10)4-1-2-7-3-5(4)8(11)12/h1-3H,(H,9,10)
(3)InChIKey: YKPIUHZVTZWEEW-UHFFFAOYAV