3-(2-Chlorophenyl)-5-methylisoxazole-4-carboxylic acid

The CAS register number of 3-(2-Chlorophenyl)-5-methylisoxazole-4-carboxylic acid is 23598-72-3. It also can be called as 4-Isoxazolecarboxylic acid, 3-(2-chlorophenyl)-5-methyl- and the IUPAC name about this chemical is 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid. The molecular formula about this chemical is C₁₁H₈ClNO₃ and the molecular weight is 237.64. It belongs to the Oxazole & Isoxazole. This chemical can be used as an intermediate of Chlorobenzene yl sodium penicillin.

Physical properties about 3-(2-Chlorophenyl)-5-methylisoxazole-4-carboxylic acid are: (1)ACD/LogP: 1.64; (2)ACD/LogD (pH 5.5): -1.33; (3)ACD/LogD (pH 7.4): -1.51; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 52.33Ų; (12)Index of Refraction: 1.59; (13)Molar Refractivity: 57.88 cm³; (14)Molar Volume: 171.4 cm³; (15)Polarizability: 22.94x10^-24cm³; (16)Surface Tension: 53.7 dyne/cm; (17)Enthalpy of Vaporization: 65.61 kJ/mol; (18)Boiling Point: 374.5 °C at 760 mmHg; (19)Vapour Pressure: 2.83E-06 mmHg at 25°C.

O-chlorobenzaldehyde reacts with Hydroxylamine hydrochloride to produce oxime o-dichlorobenzene, then it reacts with Chlorine to produce oxime chloride o-chlorophenyl, then this product can reacts with Acetoacetate to produce 3-o-chlorophenyl -5-methyl-4-isoxazole carboxylate, finally, through alkaline hydrolysis and acidification can get 3-(2-Chlorophenyl)-5-methylisoxazole-4-carboxylic acid.

Uses of 3-(2-Chlorophenyl)-5-methylisoxazole-4-carboxylic acid: it can be used to produce 3-(2-chloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid cyclohexylamide with cyclohexylamine at temperature of 20 - 25 ℃. This reaction will need reagent N,N-bis(2-oxo-3-oxazolidinyl)phosphorodiamidic chloride, triethylamine and solvent N,N-dimethyl-acetamide with reaction time of 75 min. The yield is about 94%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed and it is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection, you also needremeber not to breathe dust. 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: Clc1ccccc1c2noc(c2C(=O)O)C
(2)InChI: InChI=1/C11H8ClNO3/c1-6-9(11(14)15)10(13-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,14,15)
(3)InChIKey: UVEPOHNXGXVOJE-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C11H8ClNO3/c1-6-9(11(14)15)10(13-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,14,15)
(5)Std. InChIKey: UVEPOHNXGXVOJE-UHFFFAOYSA-N