3-BROMO-5-IODOTOLUENE

The Benzene, 1-bromo-3-iodo-5-methyl-, with the CAS registry number 116632-38-3, is also known as 3-Bromo-5-iodotoluene. It belongs to the product categories of Bromine Compounds; Iodine Compounds. This chemical's molecular formula is C₇H₆BrI and molecular weight is 296.93. What's more, its systematic name is Benzene, 1-bromo-3-iodo-5-methyl-.

Physical properties about Benzene, 1-bromo-3-iodo-5-methyl- are: (1)ACD/LogP: 4.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.49; (4)ACD/LogD (pH 7.4): 4.49; (5)ACD/BCF (pH 5.5): 1516.08; (6)ACD/BCF (pH 7.4): 1516.08; (7)ACD/KOC (pH 5.5): 6582.01; (8)ACD/KOC (pH 7.4): 6582.01; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Vapour Pressure: 0.013 mmHg at 25 °C; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 51.67 cm³; (15)Molar Volume: 143.9 cm³; (16)Polarizability: 20.48×10^-24 cm³; (17)Surface Tension: 44.1 dyne/cm; (18)Density: 2.062 g/cm³; (19)Flash Point: 115.9 °C; (20)Enthalpy of Vaporization: 48.57 kJ/mol; (21)Boiling Point: 268.1 °C at 760 mmHg.

Uses of Benzene, 1-bromo-3-iodo-5-methyl-: it is used to produce other chemicals. For example, it is used to produce (3-Bromo-5-methyl-phenylethynyl)-trimethyl-silane at ambient temperature. This reaction needs reagents PPh₃ and Piperidine. Meanwhile, it needs catalysts Pd(PPh₃)Cl₂ and CuI. The reaction time is 2 days. The yield is about 85 %.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1cc(cc(c1)I)Br
(2) InChI: InChI=1/C7H6BrI/c1-5-2-6(8)4-7(9)3-5/h2-4H,1H3
(3) InChIKey: CJNMQLWBTZQNAM-UHFFFAOYAC