3,5-DIMETHYL-4-NITROISOXAZOLE

The Isoxazole, 3, 5-dimethyl-4-nitro-, with the CAS registry number of 1123-49-5, is also known as 3, 5-Dimethyl-4-nitroisoxazole. It belongs to the product categories of Building Blocks; Heterocyclic Building Blocks; Isoxazoles. This chemical's molecular formula is C₅H₆N₂O₃ and molecular weight is 142.11. What's more, its IUPAC name is 3, 5-Dimethyl-4-nitro-1, 2-oxazole. In addition, it must be stored in in a dry, ventilated place at room temperature. Meanwhile, it should be avoided contact with light.

Physical properties about Isoxazole, 3, 5-dimethyl-4-nitro- are: (1)ACD/LogP: 0.73; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 71.85 Å²; (7)Index of Refraction: 1.509; (8)Molar Refractivity: 32.83 cm³; (9)Molar Volume: 109.8 cm³; (10)Surface Tension: 46 dyne/cm; (11)Density: 1.293 g/cm³; (12)Flash Point: 99.8 °C; (13)Enthalpy of Vaporization: 45.89 kJ/mol; (14)Boiling Point: 241.4 °C at 760 mmHg; (15)Vapour Pressure: 0.0559 mmHg at 25 °C.

Preparation of Isoxazole, 3, 5-dimethyl-4-nitro-: this chemical is prepared by 3, 5-Dimethyl-isoxazole. This reaction needs reagents HNO₃ and H₂SO₄. The reaction temperature is 110 °C. The yield is about 80 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 1-Cyano-1-nitroacetone. The reaction time is 0.01 second with reaction temperature of 300-400 °C. The yield is about 100 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable 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) SMILES: O=[N+]([O-])c1c(onc1C)C
(2) InChI: InChI=1/C5H6N2O3/c1-3-5(7(8)9)4(2)10-6-3/h1-2H3
(3) InChIKey: PMQFLWLYAXYFHG-UHFFFAOYAS