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| CAS No.: | 19989-66-3 |
|---|---|
| Name: | 6-(HYDROXYMETHYL)BENZOTHIAZOLE |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C8H7NOS |
| Molecular Weight: | 165.216 |
| Synonyms: | 1, 3-Benzothiazol-6-ylmethanol; |
| Density: | 1.375 g/cm3 |
| Melting Point: | 103.5℃ |
| Boiling Point: | 332.6 °C at 760 mmHg |
| Flash Point: | 155 °C |
| Hazard Symbols: | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; |
| Risk Codes: | Xn:Harmful; ">  Xn:Harmful; |
| PSA: | 61.36000 |
| LogP: | 1.78860 |
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Specification
The 6-Benzothiazolemethanol, with the CAS registry number of 19989-66-3, is also known as 6-Benzothiazolemethanol (8CI, 9CI). It belongs to the product category of Benzothiazole. This chemical's molecular formula is C8H7NOS and molecular weight is 165.21. What's more, its systematic name is called 1, 3-Benzothiazol-6-ylmethanol.
Physical properties about 6-Benzothiazolemethanol are: (1)ACD/LogP: 0.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): 0.83; (5)ACD/BCF (pH 5.5): 2.5; (6)ACD/BCF (pH 7.4): 2.5; (7)ACD/KOC (pH 5.5): 67.01; (8)ACD/KOC (pH 7.4): 67.07; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 61.36 Å2; (13)Index of Refraction: 1.712; (14)Molar Refractivity: 47.02 cm3; (15)Molar Volume: 120 cm3; (16)Surface Tension: 65.7 dyne/cm; (17)Density: 1.375 g/cm3; (18)Flash Point: 155 °C; (19)Enthalpy of Vaporization: 60.74 kJ/mol; (20)Boiling Point: 332.6 °C at 760 mmHg; (21)Vapour Pressure: 5.73E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OCc1ccc2ncsc2c1
(2) InChI: InChI=1/C8H7NOS/c10-4-6-1-2-7-8(3-6)11-5-9-7/h1-3,5,10H,4H2
(3) InChIKey: OZGXSRLIKDPNMX-UHFFFAOYAZ