3-(3,7-Dimethyloctyloxy)benzeneboronic acid (209347-66-0)

The 3-(3,7-Dimethyloctyloxy)benzeneboronic acid is an organic compound with the formula C₁₆H₂₇BO₃. The systematic name of this chemical is {3-[(3,7-dimethyloctyl)oxy]phenyl}boronic acid. With the CAS registry number 209347-66-0, it is also named as boronic acid, B-[3-[(3,7-dimethyloctyl)oxy]phenyl]-.

Physical properties about 3-(3,7-Dimethyloctyloxy)benzeneboronic acid are: (1)ACD/LogP: 5.50; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 18506; (6)ACD/BCF (pH 7.4): 15587; (7)ACD/KOC (pH 5.5): 39430; (8)ACD/KOC (pH 7.4): 33211; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 49.69 Å²; (13)Index of Refraction: 1.497; (14)Molar Refractivity: 81.285 cm³; (15)Molar Volume: 277.983 cm³; (16)Polarizability: 32.224×10^-24cm³; (17)Surface Tension: 37.282 dyne/cm; (18)Density: 1.001 g/cm³; (19)Flash Point: 206.317 °C; (20)Enthalpy of Vaporization: 70.737 kJ/mol; (21)Boiling Point: 417.533 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: OB(O)c1cccc(OCCC(C)CCCC(C)C)c1
(2)InChI: InChI=1/C16H27BO3/c1-13(2)6-4-7-14(3)10-11-20-16-9-5-8-15(12-16)17(18)19/h5,8-9,12-14,18-19H,4,6-7,10-11H2,1-3H3
(3)InChIKey: XCGZTXOKLYKMJC-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C16H27BO3/c1-13(2)6-4-7-14(3)10-11-20-16-9-5-8-15(12-16)17(18)19/h5,8-9,12-14,18-19H,4,6-7,10-11H2,1-3H3
(5)Std. InChIKey: XCGZTXOKLYKMJC-UHFFFAOYSA-N