3-Isoxazolecarboxylic acid, 5-acetyl- (9CI)

This chemical is called 3-Isoxazolecarboxylicacid, 5-acetyl-, and its systematic name is 5-acetylisoxazole-3-carboxylic acid. With the molecular formula of C₆H₅NO₄, its molecular weight is 155.11. The CAS registry number of this chemical is 145441-17-4. Additionally, its product categories are Oxazole; Carboxylicacid; Acetylgroup. 

Other characteristics of the 3-Isoxazolecarboxylicacid, 5-acetyl- can be summarised as followings: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1; (4)ACD/KOC (pH 7.4): 1; (5)#H bond acceptors: 5; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 80.4 Å²; (9)Index of Refraction: 1.526; (10)Molar Refractivity: 33.602 cm³; (11)Molar Volume: 109.512 cm³; (12)Polarizability: 13.321×10^-24cm³; (13)Surface Tension: 58.38 dyne/cm; (14)Density: 1.416 g/cm³; (15)Flash Point: 197.309 °C; (16)Enthalpy of Vaporization: 68.947 kJ/mol; (17)Boiling Point: 402.638 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25°C.

Production method of this chemical: The 3-Isoxazolecarboxylicacid, 5-acetyl- could be obtained by the reactant of 5-acetyl-isoxazole-3-carboxylic acid ethyl ester. This reaction needs the reagent of 10percent aq. NaOH, and the solvent of ethanol. The yield is 77 %.

Uses of this chemical: The 3-Isoxazolecarboxylicacid, 5-acetyl- could react with 2,6-dimethyl-aniline, and obtain the N-(2,6-dimethylphenyl)-5-acetyl-3-isoxazolecarboxamide. This reaction needs the reagent of Et₃N, and the solvent of tetrahydrofuran. The yield is 60 %. In addition, this reaction should be taken for 18 hours at the temperature of ambient temperature.

You can still convert the following datas into molecular structure:
1.SMILES: CC(=O)c1cc(no1)C(=O)O
2.InChI: InChI=1/C6H5NO4/c1-3(8)5-2-4(6(9)10)7-11-5/h2H,1H3,(H,9,10)
3.InChIKey: BPFNHNJYQWTXHY-UHFFFAOYAB