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