2-BROMODIBENZOTHIOPHENE

The 2-Bromodibenzothiophene, with the CAS registry number 22439-61-8, is also known as Dibenzothiophene, 2-bromo-. This chemical's molecular formula is C₁₂H₇BrS and molecular weight is 263.15. What's more, its systematic name is 2-Bromodibenzo[b,d]thiophene.

Physical properties of 2-Bromodibenzothiophene are: (1)ACD/LogP: 5.018; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.02; (4)ACD/LogD (pH 7.4): 5.02; (5)ACD/BCF (pH 5.5): 3833.37; (6)ACD/BCF (pH 7.4): 3833.37; (7)ACD/KOC (pH 5.5): 12785.61; (8)ACD/KOC (pH 7.4): 12785.61; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 28.24 Å²; (13)Index of Refraction: 1.772; (14)Molar Refractivity: 68.012 cm³; (15)Molar Volume: 163.329 cm³; (16)Polarizability: 26.962×10^-24cm³; (17)Surface Tension: 56.9 dyne/cm; (18)Density: 1.611 g/cm³; (19)Flash Point: 187.621 °C; (20)Enthalpy of Vaporization: 61.072 kJ/mol; (21)Boiling Point: 386.619 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by dibenzothiophene. This reaction will need reagent bromine. The yield is about 89%.

Uses of 2-Bromodibenzothiophene: it can be used to produce dibenzothiophen-2-ol at the temperature of 240 - 260 °C. It will need reagents barium hydroxide octahydrate, Cu powder and solvent H₂O with the reaction time of 24 hours. The yield is about 87%.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc2cc1c3ccccc3sc1cc2
(2)Std. InChI: InChI=1S/C12H7BrS/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H
(3)Std. InChIKey: IJICRIUYZZESMW-UHFFFAOYSA-N