3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride

The 4-Isoxazolecarbonylchloride, 3-(2-chlorophenyl)-5-methyl-, with the CAS registry number 25629-50-9, is also known as 3-(2-Chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride. It belongs to the product categories of Oxazole & Isoxazole; Aromatics; Heterocycles. Its EINECS number is 247-137-4. This chemical's molecular formula is C₁₁H₇Cl₂NO₂ and molecular weight is 256.08. What's more, its systematic name is 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride. The product should be sealed and stored in containers with dry inert gas which are placed in cool and dry places. Moreover, it should be protected from oxides, water and bases. It is used as an intermediate for the semi-synthetic penicillin and cloxacillin.

Physical properties of 4-Isoxazolecarbonylchloride, 3-(2-chlorophenyl)-5-methyl- are: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 2.06; (5)ACD/BCF (pH 5.5): 21.72; (6)ACD/BCF (pH 7.4): 21.72; (7)ACD/KOC (pH 5.5): 315.13; (8)ACD/KOC (pH 7.4): 315.13; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.1 Å²; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 61.19 cm³; (15)Molar Volume: 185.3 cm³; (16)Polarizability: 24.26×10^-24cm³; (17)Surface Tension: 47.2 dyne/cm; (18)Density: 1.381 g/cm³; (19)Flash Point: 184.6 °C; (20)Enthalpy of Vaporization: 63 kJ/mol; (21)Boiling Point: 381.7 °C at 760 mmHg; (22)Vapour Pressure: 4.99E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-Chlorobenzaldehyde and Hydroxylamine hydrochloride in alkaline condition, then chloridizing with chlorine and hydrolyzing with ethyl acetoacetate ethyl-3-oxo-butanoate and finally chloridizing with phosphorus(V) chloride, then the product is prepared.

Uses of 4-Isoxazolecarbonylchloride, 3-(2-chlorophenyl)-5-methyl-: it can be used to produce 1-[3-(2-chloro-phenyl)-5-methyl-isoxazol-4-yl]-but-3-en-1-one at the ambient temperature. It will need reagent indium and solvent dimethylformamide with the reaction time of 3 hours. The yield is about 68%.

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)c2c(onc2c1c(Cl)cccc1)C
(2)Std. InChI: InChI=1S/C11H7Cl2NO2/c1-6-9(11(13)15)10(14-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3
(3)Std. InChIKey: BPDBLWKFVXHGFT-UHFFFAOYSA-N