3-Methyl-3-(toluenesulfonyloxymethyl)oxetane supplier

Name
3-METHYL-3-(TOLUENESULFONYLOXYMETHYL)OXETANE
EINECS
CAS No. 99314-44-0
Article Data40
CAS DataBase
Density 1.219 g/cm³
Solubility
Melting Point 50-51 °C
Formula C₁₂H₁₆O₄S
Boiling Point 381.12 °C at 760 mmHg
Molecular Weight 256.323
Flash Point 184.295 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (3-Methyl-3-oxetanyl)methyl 4-methylbenzenesulfonate;(3-Methyloxetan-3-yl)methyl 4-methylbenzenesulfonate;
PSA 60.98000
LogP 2.81760

3-Methyl-3-(toluenesulfonyloxymethyl)oxetane Specification

The 3-Methyl-3-(toluenesulfonyloxymethyl)oxetane, with the CAS registry number 99314-44-0, is also known as (3-Methyloxetan-3-yl)methyl 4-methylbenzenesulfonate. This chemical's molecular formula is C₁₂H₁₆O₄S and molecular weight is 256.32. What's more, its systematic name is (3-Methyl-3-oxetanyl)methyl 4-methylbenzenesulfonate.

Physical properties of 3-Methyl-3-(toluenesulfonyloxymethyl)oxetane are: (1)ACD/LogP: 1.321; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.32; (4)ACD/LogD (pH 7.4): 1.32; (5)ACD/BCF (pH 5.5): 5.95; (6)ACD/BCF (pH 7.4): 5.95; (7)ACD/KOC (pH 5.5): 124.70; (8)ACD/KOC (pH 7.4): 124.70; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 60.98 Å²; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 64.794 cm³; (15)Molar Volume: 210.315 cm³; (16)Polarizability: 25.686×10^-24cm³; (17)Surface Tension: 40.14 dyne/cm; (18)Density: 1.219 g/cm³; (19)Flash Point: 184.295 °C; (20)Enthalpy of Vaporization: 60.471 kJ/mol; (21)Boiling Point: 381.12 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(OCC1(C)COC1)c2ccc(cc2)C
(2)Std. InChI: InChI=1S/C12H16O4S/c1-10-3-5-11(6-4-10)17(13,14)16-9-12(2)7-15-8-12/h3-6H,7-9H2,1-2H3
(3)Std. InChIKey: PZOQQSOZRVZCMC-UHFFFAOYSA-N

Product Name

3-METHYL-3-(TOLUENESULFONYLOXYMETHYL)OXETANE

3-Methyl-3-(toluenesulfonyloxymethyl)oxetane Specification

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