CAS No.80466-79-1,3,5-DIMETHYLISOXAZOLE-4-SULFONYL CHLORIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	80466-79-1
Name:	3,5-DIMETHYLISOXAZOLE-4-SULFONYL CHLORIDE
Article Data:	5

Formula:	C₅H₆ClNO₃S
Molecular Weight:	195.627
Synonyms:	3,5-Dimethyl-4-isoxazolylsulfonylchloride;3,5-Dimethylisoxazole-4-sulfonyl chloride;
Density:	1.452 g/cm³
Melting Point:	39-40 °C
Boiling Point:	310.8 °C at 760 mmHg
Flash Point:	141.7 °C
Hazard Symbols:	Xi
Risk Codes:	34
Safety:	26-27-36/37/39
PSA:	68.55000
LogP:	2.29970

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Specification

The CAS register number of 4-Isoxazolesulfonylchloride, 3,5-dimethyl- is 80466-79-1. It also can be called as 3,5-Dimethylisoxazole-4-sulfonyl chloride and the IUPAC name about this chemical is 3,5-dimethyl-1,2-oxazole-4-sulfonyl chloride. The molecular formula about this chemical is C₅H₆ClNO₃S and molecular weight is 195.62. It belongs to the Sulfonylhalide.

Physical properties about 4-Isoxazolesulfonylchloride, 3,5-dimethyl- are: (1)ACD/LogP: 0.77; (2)ACD/LogD (pH 5.5): 0.77; (3)ACD/LogD (pH 7.4): 0.77; (4)ACD/BCF (pH 5.5): 2.26; (5)ACD/BCF (pH 7.4): 2.26; (6)ACD/KOC (pH 5.5): 62.43; (7)ACD/KOC (pH 7.4): 62.43; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 68.55Å²; (11)Index of Refraction: 1.504; (12)Molar Refractivity: 39.92 cm³; (13)Molar Volume: 134.6 cm³; (14)Polarizability: 15.82x10^-24cm³; (15)Surface Tension: 45.3 dyne/cm; (16)Enthalpy of Vaporization: 52.96 kJ/mol; (17)Boiling Point: 310.8 °C at 760 mmHg; (18)Vapour Pressure: 0.00108 mmHg at 25°C.

Preparation: this chemical can be prepared by 3,5-dimethyl-isoxazole. This reaction will need reagent sulfonyl chloride. The reaction time is 3 hour(s) with reaction temperature of 100 °C. The yield is about 52%.

Uses of 4-Isoxazolesulfonylchloride, 3,5-dimethyl-: it can be used to produce 3,5-dimethyl-isoxazole-4-sulfonyl azide. This reaction will need reagent sodium azide and solvent acetone, H₂O. The yield is about 60%.

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. When you are using it, please take off immediately all contaminated clothing and wear suitable protective clothing, 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=S(Cl)(=O)c1c(onc1C)C
(2)InChI: InChI=1/C5H6ClNO3S/c1-3-5(11(6,8)9)4(2)10-7-3/h1-2H3
(3)InChIKey: GZLPFEYTAAXJCP-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C5H6ClNO3S/c1-3-5(11(6,8)9)4(2)10-7-3/h1-2H3
(5)Std. InChIKey: GZLPFEYTAAXJCP-UHFFFAOYSA-N