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| CAS No.: | 170492-47-4 |
|---|---|
| Name: | 1-HYDROXY-6-(METHYLSULFONYL)INDOLE |
| Molecular Structure: | |
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| Formula: | C9H9NO3S |
| Molecular Weight: | 211.2377 |
| Synonyms: | 1-Hydroxy-6-methylsulfonylindole;6-(Methylsulfonyl)indol-1-ol; |
| Density: | 1.42 g/cm3 |
| Melting Point: | 174-176 °C |
| Boiling Point: | 513.8 °C at 760 mmHg |
| Flash Point: | 264.5 °C |
| Appearance: | light yellow to light brown powder |
| Hazard Symbols: | Xi |
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| Safety: | 24/25-26 |
| PSA: | 67.68000 |
| LogP: | 2.36290 |
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Specification
The 1-Hydroxy-6-methylsulfonylindole, with the CAS registry number 170492-47-4, has the systematic name of 6-(methylsulfonyl)-1H-indol-1-ol. It belongs to the product category of Indole. And the molecular formula of the chemical is C9H9NO3S.
The characteristics of this chemical are as followings: (1)ACD/LogP: 0.72; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 56.68 Å2; (7)Index of Refraction: 1.639; (8)Molar Refractivity: 53.29 cm3; (9)Molar Volume: 147.9 cm3; (10)Polarizability: 21.12×10-24cm3; (11)Surface Tension: 56.5 dyne/cm; (12)Density: 1.42 g/cm3; (13)Flash Point: 264.5 °C; (14)Enthalpy of Vaporization: 81.49 kJ/mol; (15)Boiling Point: 513.8 °C at 760 mmHg; (16)Vapour Pressure: 3.55E-11 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(c1ccc2c(c1)n(O)cc2)C
(2)InChI: InChI=1/C9H9NO3S/c1-14(12,13)8-3-2-7-4-5-10(11)9(7)6-8/h2-6,11H,1H3
(3)InChIKey: DSXUTUMPWBBNSD-UHFFFAOYAR