Pyridine,3-methyl-4-nitro-, 1-oxide (1074-98-2)

3-Methyl-4-nitropyridine-1-oxide with cas registry number of 1074-98-2 is also known as 4-Nitro-3-picoline N-oxide; 3-Methyl-4-nitropyridine N-oxide. Its IUPAC name is called 3-methyl-4-nitro-1-oxidopyridin-1-ium. With EINECS registry number of 214-050-8, it belongs to categories in pyridine; pyridines; functional materials; organic nonlinear optical materials; chiral chemicals; nlo chromophores and intermediates; non-linear optical (nlo) materials; photonic and optical materials.

Physical properties about this chemical are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 21.531; (5)ACD/KOC (pH 7.4): 21.531; (6)#H bond acceptors: 5; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Index of Refraction: 1.585; (10)Molar Refractivity: 37.926 cm³; (11)Molar Volume: 113.088 cm³; (12)Surface Tension: 55.693 dyne/cm; (13)Density: 1.363 g/cm³; (14)Flash Point: 185.444 °C ; (15) Enthalpy of Vaporization: 60.678 kJ/mol; (16)Boiling Point: 383.02 °C at 760 mmHg; (17)Vapour Pressure: 0 mmHg at 25°C.

Preparation of 3-Methyl-4-nitropyridine-1-oxide: it can be prepared by 3-methyl-pyridine 1-oxide using reagents conc. H₂SO₄, 90 percent HNO₃ below 80 deg C with reaction time of 2 hours. The yield is 70%.

Uses of 3-Methyl-4-nitropyridine-1-oxide: it can be used to prepare 3-methyl-4-nitro-pyridine by using reagents PCl₃ with reaction time of 3.5 hours <0 deg C. The yield is 81%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed and irritating to eyes, respiratory system and skin. Wear suitable protective clothing and gloves during using it. Do not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Or if you feel unwell, seek medical advice immediately. When heated to decomposition it emits toxic fumes of NO_x. Store in a cool, dry, well-ventilated area. Avoid sources of ignition. Keep container tightly closed.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cn(=O)ccc1N(=O)=O;
(2)InChI: InChI=1/C6H6N2O3/c1-5-4-7(9)3-2-6(5)8(10)11/h2-4H,1H3;
(3)InChIKey: SSOURMYKACOBIV-UHFFFAOYAM