6-Bromo-2-chlorobenzothiazole

The Benzothiazole,6-bromo-2-chloro- wit hthe CAS number 80945-86-4 is also called 2-Chloro-6-bromobenzothiazole. The systematic name is 6-bromo-2-chloro-1,3-benzothiazole. Its molecular formula is C₇H₃BrClNS. This chemical belongs to the following product categories: (1)Building Blocks; (2)Halogenated Heterocycles; (3)Heterocyclic Building Blocks; (4)Thiazole; (5)ThiazolesHeterocyclic Building Blocks.

The properties of the Benzothiazole,6-bromo-2-chloro- are: (1)ACD/LogP: 4.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.19; (4)ACD/LogD (pH 7.4): 4.19; (5)ACD/BCF (pH 5.5): 893.37; (6)ACD/BCF (pH 7.4): 893.37; (7)ACD/KOC (pH 5.5): 4507.63; (8)ACD/KOC (pH 7.4): 4507.64; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.13 Å²; (13)Index of Refraction: 1.721; (14)Molar Refractivity: 53.15 cm³; (15)Molar Volume: 134.3 cm³; (16)Polarizability: 21.07×10^-24cm³; (17)Surface Tension: 60.4 dyne/cm; (18)Enthalpy of Vaporization: 52.8 kJ/mol; (19)Vapour Pressure: 0.00118 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is harmful if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc2nc(Cl)sc2c1
(2)InChI: InChI=1/C7H3BrClNS/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H
(3)InChIKey: IJQSMNIZBBEBKI-UHFFFAOYAV