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| CAS No.: | 26272-83-3 |
|---|---|
| Name: | TOLUENE-4-SULFONIC ACID OXETAN-3-YL ESTER |
| Article Data: | 22 |
| Molecular Structure: | |
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| Formula: | C10H12O4S |
| Molecular Weight: | 228.269 |
| Synonyms: | 2-Propanol,1,3-epoxy-, p-toluenesulfonate (8CI);3-Oxetanol, 4-methylbenzenesulfonate(9CI);3-Oxetanyl tosylate;3-Oxetyl p-toluenesulfonate;Oxetan-3-yl4-methylbenzenesulfonate;Toluene-4-sulfonic acid oxetan-3-yl ester; |
| Density: | 1.34 g/cm3 |
| Melting Point: | 81.0 to 86.0 °C |
| Boiling Point: | 371.6 °C at 760 mmHg |
| Flash Point: | 178.5 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 60.98000 |
| LogP: | 2.17990 |
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Specification
The Toluene-4-sulfonic acid oxetan-3-yl ester with its cas register number is 26272-83-3. It also can be called as 3-Oxetanol,3-(4-methylbenzenesulfonate) and the IUPAC Name about this chemical is oxetan-3-yl 4-methylbenzenesulfonate.
Physical properties about are: (1)ACD/LogP: 0.68; (2)ACD/LogD (pH 5.5): 0.68; (3)ACD/LogD (pH 7.4): 0.68; (4)ACD/BCF (pH 5.5): 1.95; (5)ACD/BCF (pH 7.4): 1.95; (6)ACD/KOC (pH 5.5): 56.09; (7)ACD/KOC (pH 7.4): 56.09; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 60.98Å2; (11)Index of Refraction: 1.568; (12)Molar Refractivity: 55.5 cm3; (13)Molar Volume: 169.6 cm3; (14)Polarizability: 22x10-24cm3; (15)Surface Tension: 49.9 dyne/cm; (16)Enthalpy of Vaporization: 59.43 kJ/mol; (17)Vapour Pressure: 2.18E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(OC1COC1)c2ccc(C)cc2
(2)InChI: InChI=1/C10H12O4S/c1-8-2-4-10(5-3-8)15(11,12)14-9-6-13-7-9/h2-5,9H,6-7H2,1H3
(3)InChIKey: UMFWNFVHKAJOSE-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C10H12O4S/c1-8-2-4-10(5-3-8)15(11,12)14-9-6-13-7-9/h2-5,9H,6-7H2,1H3
(5)Std. InChIKey: UMFWNFVHKAJOSE-UHFFFAOYSA-N