3-Bromostyrene

The 3-Bromostyrene, with the CAS registry number 2039-86-3 and EINECS registry number 218-025-2, has the systematic name of 1-bromo-3-ethenylbenzene. And the molecular formula of this chemical is C₈H₇Br. It is a kind of clear colorless to yellow liquid, and belongs to the following product categories: Styrenes; Monomers; Polymer Science; Styrene and Functionalized Styrene Monomers.

The physical properties of 3-Bromostyrene are as following: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.53; (4)ACD/LogD (pH 7.4): 3.53; (5)ACD/BCF (pH 5.5): 284.86; (6)ACD/BCF (pH 7.4): 284.86; (7)ACD/KOC (pH 5.5): 1988.98; (8)ACD/KOC (pH 7.4): 1988.98; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 44.86 cm³; (15)Molar Volume: 131.5 cm³; (16)Polarizability: 17.78×10^-24cm³; (17)Surface Tension: 36.2 dyne/cm; (18)Density: 1.391 g/cm³; (19)Flash Point: 86.2 °C; (20)Enthalpy of Vaporization: 44.53 kJ/mol; (21)Boiling Point: 227.6 °C at 760 mmHg; (22)Vapour Pressure: 0.116 mmHg at 25°C.

Preparation of 3-Bromostyrene: This chemical can be prepared by spiro[2.4]hepta-4,6-diene and tribromomethane. The reaction will need reagents KOH and benzyltriethylammonium chloride, and the solvent ethanol. The reaction time is 4 hours with heating, and the yield is about 46%. 

Uses of 3-Bromostyrene: It can react with 1,1-dichloro-2,2-difluoro-ethene to produce 1-bromo-3-(2,2-dichloro-3,3-difluoro-cyclobutyl)-benzene. The reaction time is 43 hours with temperature of 112°C, and the yield is about 66%.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(\C=C)ccc1
(2)InChI: InChI=1/C8H7Br/c1-2-7-4-3-5-8(9)6-7/h2-6H,1H2
(3)InChIKey: KQJQPCJDKBKSLV-UHFFFAOYAE