4-Bromo-2,6-di-tert-butylanisole (1516-96-7)

The 4-Bromo-2,6-di-tert-butylanisole, with the cas registry number 1516-96-7, has the systematic name of 4-bromo-2,6-di-tert-butylphenyl methyl ether. And the molecular formula of the chemical is C₁₅H₂₃BrO.

The characteristics of this chemical are as followings: (1)ACD/LogP: 8.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 55199; (6)ACD/BCF (pH 7.4): 55199; (7)ACD/KOC (pH 5.5): 86270; (8)ACD/KOC (pH 7.4): 86270; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 77.396 cm³; (15)Molar Volume: 262.996 cm³; (16)Polarizability: 30.682×10^-24cm³; (17)Surface Tension: 29.04 dyne/cm; (18)Density: 1.138 g/cm³; (19)Flash Point: 128.034 °C; (20)Enthalpy of Vaporization: 52.293 kJ/mol; (21)Boiling Point: 304.329 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(C)(C)c1cc(Br)cc(c1OC)C(C)(C)C
(2)InChI: InChI=1/C15H23BrO/c1-14(2,3)11-8-10(16)9-12(13(11)17-7)15(4,5)6/h8-9H,1-7H3
(3)InChIKey: KKHJQLVAMOKQHO-UHFFFAOYAK