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| CAS No.: | 7686-41-1 |
|---|---|
| Name: | 5-Benzothiazolol(7CI,8CI,9CI) |
| Molecular Structure: | |
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| Formula: | C7H5NOS |
| Molecular Weight: | 151.189 |
| Synonyms: | 1,3-benzothiazol-5-ol;5-Hydroxybenzothiazole;Benzo[d]thiazol-5-ol; |
| Density: | 1.444 g/cm3 |
| Melting Point: | 156-157℃ |
| Boiling Point: | 311.6 °C at 760 mmHg |
| Flash Point: | 142.3 °C |
| PSA: | 61.36000 |
| LogP: | 2.00190 |
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- Total:26 Page 1 of 1 1
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Specification
The 5-Benzothiazolol, with the CAS registry number 7686-41-1, has the systematic name of 1,3-benzothiazol-5-ol. It belongs to the product category of Benzothiazole. And the molecular formula of the chemical is C7H5NOS.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.27; (4)ACD/LogD (pH 7.4): 1.21; (5)ACD/BCF (pH 5.5): 5.45; (6)ACD/BCF (pH 7.4): 4.75; (7)ACD/KOC (pH 5.5): 116.95; (8)ACD/KOC (pH 7.4): 101.94; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 50.36 Å2; (13)Index of Refraction: 1.745; (14)Molar Refractivity: 42.45 cm3; (15)Molar Volume: 104.6 cm3; (16)Polarizability: 16.82×10-24cm3; (17)Surface Tension: 70.5 dyne/cm; (18)Density: 1.444 g/cm3; (19)Flash Point: 142.3 °C; (20)Enthalpy of Vaporization: 57.46 kJ/mol; (21)Boiling Point: 311.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000304 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1c2cc(O)ccc2sc1
(2)InChI: InChI=1/C7H5NOS/c9-5-1-2-7-6(3-5)8-4-10-7/h1-4,9H
(3)InChIKey: BREUOIWLJRZAFF-UHFFFAOYAB