6-Benzothiazolecarboxaldehyde (19989-67-4)

The 6-Benzothiazolecarboxaldehyde, with the cas registry number 19989-67-4, has the systematic name of 1,3-benzothiazole-6-carbaldehyde. Its product belongs to the category of Benzothiazole. And the molecular formula of the chemical is C₈H₅NOS.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.43; (5)ACD/BCF (pH 5.5): 7.21; (6)ACD/BCF (pH 7.4): 7.21; (7)ACD/KOC (pH 5.5): 143.15; (8)ACD/KOC (pH 7.4): 143.16; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.2 Å²; (13)Index of Refraction: 1.735; (14)Molar Refractivity: 47.32 cm³; (15)Molar Volume: 117.9 cm³; (16)Polarizability: 18.76×10^-24cm³; (17)Surface Tension: 63.9 dyne/cm; (18)Density: 1.384 g/cm³; (19)Flash Point: 142.1 °C; (20)Enthalpy of Vaporization: 55.23 kJ/mol; (21)Boiling Point: 311.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000566 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=Cc1ccc2ncsc2c1
(2)InChI: InChI=1/C8H5NOS/c10-4-6-1-2-7-8(3-6)11-5-9-7/h1-5H
(3)InChIKey: AVSFPLJXSHRMHM-UHFFFAOYAY