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CAS No.: | 21344-50-3 |
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Name: | 3-(2-HYDROXYETHYL)-1,3-BENZOTHIAZOL-2(3H)-ONE |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C9H9NO2S |
Molecular Weight: | 195.24 |
Synonyms: | 2(3H)-Benzothiazolone, 3-(2-hydroxyethyl)-;3-(2-Hydroxyethyl)-1,3-benzothiazol-2(3H)-one;2-Hydroxy-ethyl-benzothiazolone; |
Density: | 1.388 g/cm3 |
Boiling Point: | 386.1 °C at 760 mmHg |
Flash Point: | 187.3 °C |
PSA: | 70.47000 |
LogP: | 1.05530 |
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The 3-(2-Hydroxyethyl)benzothiazol-2-one with CAS registry number of 21344-50-3 is also known as 2(3H)-Benzothiazolone, 3-(2-hydroxyethyl)-. The IUPAC name is 3-(2-Hydroxyethyl)-1,3-benzothiazol-2-one. In addition, the formula is C9H9NO2S and the molecular weight is 195.24.
Physical properties about 3-(2-Hydroxyethyl)benzothiazol-2-one are: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 54.84Å2; (7)Index of Refraction: 1.66; (8)Molar Refractivity: 51.92 cm3; (9)Molar Volume: 140.6 cm3; (10)Polarizability: 20.58×10-24cm3; (11)Surface Tension: 61.2 dyne/cm; (12)Density: 1.388 g/cm3; (13)Flash Point: 187.3 °C; (14)Enthalpy of Vaporization: 66.98 kJ/mol; (15)Boiling Point: 386.1 °C at 760 mmHg; (16)Vapour Pressure: 1.18E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES: O=C2Sc1ccccc1N2CCO
2. InChI: InChI=1/C9H9NO2S/c11-6-5-10-7-3-1-2-4-8(7)13-9(10)12/h1-4,11H,5-6H2
3. InChIKey: WBUHYKDOHNEIEL-UHFFFAOYAZ
4. Std. InChI: InChI=1S/C9H9NO2S/c11-6-5-10-7-3-1-2-4-8(7)13-9(10)12/h1-4,11H,5-6H2
5. Std. InChIKey: WBUHYKDOHNEIEL-UHFFFAOYSA-N