5-Benzothiazolol (7686-41-1)

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