NICOTINONITRILE-1-OXIDE

The 3-Pyridinecarbonitrile,1-oxide is an organic compound with the formula C₆H₄N₂O. The IUPAC name of this chemical is 1-Oxidopyridin-1-ium-3-carbonitrile. With the CAS registry number 14906-64-0, it is also named as 3-Cyanopyridine-N-oxide. Besides, it should be stored in a sealed, dry, well-ventilated, lightproof place.

Physical properties about 3-Pyridinecarbonitrile,1-oxide are: (1)ACD/LogP: -1.77; (2)ACD/LogD (pH 5.5): -1.76; (3)ACD/LogD (pH 7.4): -1.76; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.61; (7)ACD/KOC (pH 7.4): 2.61; (8)#H bond acceptors: 3; (9)Polar Surface Area: 47.9 Å²; (10)Index of Refraction: 1.567; (11)Molar Refractivity: 34.36 cm³; (12)Molar Volume: 105.2 cm³; (13)Polarizability: 13.62×10^-24 cm³; (14)Surface Tension: 48.8 dyne/cm; (15)Density: 1.14 g/cm³; (16)Flash Point: 185.3 °C; (17)Enthalpy of Vaporization: 63.11 kJ/mol; (18)Boiling Point: 382.7 °C at 760 mmHg; (19)Vapour Pressure: 4.63E-06 mmHg at 25 °C.

Preparation: this chemical can be prepared by Nicotinonitrile. This reaction will need reagent O₂, catalyst RuCl₃•nH₂O and solvent 1,2-Dichloro-ethane. The reaction time is 15 hours with reaction temperature of 20 °C. The yield is about 65%.

Uses of 3-Pyridinecarbonitrile,1-oxide: it can be used to produce Nicotinonitrile. It will need reagent InCl₃ and solvent acetonitrile with reaction time of 1 hour. This reaction will need heating. The yield is about 75%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C6H4N2O/c7-4-6-2-1-3-8(9)5-6/h1-3,5H
(2)InChIKey: WOOVSQCALYYUDO-UHFFFAOYAE
(3)Std. InChI: InChI=1S/C6H4N2O/c7-4-6-2-1-3-8(9)5-6/h1-3,5H
(4)Std. InChIKey: WOOVSQCALYYUDO-UHFFFAOYSA-N