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| CAS No.: | 2398-81-4 |
|---|---|
| Name: | Nicotinic acid N-oxide |
| Article Data: | 35 |
| Molecular Structure: | |
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| Formula: | C6H5NO3 |
| Molecular Weight: | 139.111 |
| Synonyms: | Nicotinicacid, 1-oxide (6CI,7CI,8CI);3-Carboxypyridine 1-oxide;3-CarboxypyridineN-oxide;3-Pyridinecarboxylic acid oxide;N-Hydroxynicotinic acid;NSC 93890;Nicotinic acid N-oxide;Nicotinic acid oxide;Oxiniacic acid;Pyridine-3-carboxylic acid N-oxide; |
| EINECS: | 219-265-0 |
| Density: | 1.34 g/cm3 |
| Melting Point: | 254-255 °C (dec.)(lit.) |
| Boiling Point: | 469 °C at 760 mmHg |
| Flash Point: | 237.4 °C |
| Solubility: | 7000 mg/L at 25 °C in water |
| Appearance: | BEIGE FINE CRYSTALLINE POWDER |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21-36/37/38 |
| Safety: | 22-24/25-36-26 |
| PSA: | 62.76000 |
| LogP: | 0.81330 |
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Specification
This chemical is called Nicotinic acid N-oxide, and its IUPAC name is 1-oxidopyridin-1-ium-3-carboxylic acid. With the molecular formula of C6H5NO3, its molecular weight is 139.11. In addition, its CAS registry number is 2398-81-4, and its product categories are Heterocyclic Compounds; C6; Heterocyclic Building Blocks; Pyridines.
Other characteristics of the Nicotinic acid N-oxide can be summarised as followings: (1)Henry's Law Constant: 1.42E-15 atm-m3/mole at 25°C; (2)Atmospheric OH Rate Constant: 6.57E-13 cm3/molecule-sec at 25°C; (3)ACD/LogP: -1.53; (4)# of Rule of 5 Violations: 0; (5)ACD/LogD (pH 5.5): -3.9; (6)ACD/LogD (pH 7.4): -4.65; (7)ACD/BCF (pH 5.5): 1; (8)ACD/BCF (pH 7.4): 1; (9)ACD/KOC (pH 5.5): 1; (10)ACD/KOC (pH 7.4): 1; (11)#H bond acceptors: 4; (12)#H bond donors: 1; (13)#Freely Rotating Bonds: 1; (14)Polar Surface Area: 50.41 Å2; (15)Index of Refraction: 1.576; (16)Molar Refractivity: 34.15 cm3; (17)Molar Volume: 103 cm3; (18)Polarizability: 13.54×10-24cm3; (19)Surface Tension: 56.2 dyne/cm; (20)Density: 1.34 g/cm3; (21)Flash Point: 237.4 °C; (22)Enthalpy of Vaporization: 77.04 kJ/mol; (23)Boiling Point: 469 °C at 760 mmHg; (24)Vapour Pressure: 1.34E-09 mmHg at 25°C.
Production method of this chemical: The Nicotinic acid N-oxide could be obtained by the reactant of nicotinic acid, the reagents of aqueous H2O and acetic acid.
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Uses of this chemical: The Nicotinic acid N-oxide could react with acetic acid anhydride, and get the product of 3-carboxy-N-acetoxypyridinium perchlorat. This reaction needs the reagent perchloric acid (HClO4, 70percent) and the solvent acetic acid. In addition, this reaction should be taken for 0.5 hour, and the yield is 93.8 %.
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When you are using this chemical, please be cautious about it as the following: The Nicotinic acid N-oxide is irritating to eyes, respiratory system and skin, so you should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][n+]1cccc(C(=O)O)c1
(2)InChI: InChI=1/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)
(3)InChIKey:FJCFFCXMEXZEIM-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)
(5)Std. InChIKey: FJCFFCXMEXZEIM-UHFFFAOYSA-N