METHYL ISOXAZOLE-5-CARBOXYLATE

The 5-Isoxazolecarboxylicacid, methyl ester, with the CAS registry number 15055-81-9, is also known as Methyl isoxazole-5-carboxylate. This chemical's molecular formula is C₅H₅NO₃ and molecular weight is 127.1. What's more, its IUPAC name is methyl 1,2-oxazole-5-carboxylate. You should not breathe dust. When using it, you must avoid contact with skin and eyes. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from oxides.

Physical properties of 5-Isoxazolecarboxylicacid, methyl ester are: (1)ACD/LogP: 0.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.06; (4)ACD/LogD (pH 7.4): 0.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 25.61; (8)ACD/KOC (pH 7.4): 25.61; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.33 Å²; (13)Index of Refraction: 1.462; (14)Molar Refractivity: 28.41 cm³; (15)Molar Volume: 103.3 cm³; (16)Polarizability: 11.26×10^-24cm³; (17)Surface Tension: 40.2 dyne/cm; (18)Density: 1.229 g/cm³; (19)Flash Point: 77.1 °C; (20)Enthalpy of Vaporization: 44.01 kJ/mol; (21)Boiling Point: 203.9 °C at 760 mmHg; (22)Vapour Pressure: 0.271 mmHg at 25°C.

Uses of 5-Isoxazolecarboxylicacid, methyl ester: it can be used to produce 2-cyanomethylene-3-oxo-1,2,3,4-tetrahydroquinoxaline by heating. It will need solvent dimethylsulfoxide with the reaction time of 5 min. The yield is about 70%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=CC=NO1
(2)InChI: InChI=1S/C5H5NO3/c1-8-5(7)4-2-3-6-9-4/h2-3H,1H3
(3)InChIKey: ILPCPKZAAQXHKL-UHFFFAOYSA-N