3,4-Bis(2-methylbutyloxy)benzeneboronic acid (340148-67-6)

The 3,4-Bis(2-methylbutyloxy)benzeneboronic acid, with the CAS registry number 340148-67-6, has the systematic name of [3,4-bis(2-methylbutoxy)phenyl]boronic acid. And the molecular formula of the chemical is C₁₆H₂₇BO₄.

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 5349; (6)ACD/BCF (pH 7.4): 4720; (7)ACD/KOC (pH 5.5): 16221; (8)ACD/KOC (pH 7.4): 14314; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 58.92 Å²; (13)Index of Refraction: 1.497; (14)Molar Refractivity: 83.019 cm³; (15)Molar Volume: 283.646 cm³; (16)Polarizability: 32.911×10^-24cm³; (17)Surface Tension: 38.259 dyne/cm; (18)Density: 1.037 g/cm³; (19)Flash Point: 211.092 °C; (20)Enthalpy of Vaporization: 71.693 kJ/mol; (21)Boiling Point: 425.429 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OB(O)c1cc(OCC(C)CC)c(cc1)OCC(C)CC
(2)InChI: InChI=1/C16H27BO4/c1-5-12(3)10-20-15-8-7-14(17(18)19)9-16(15)21-11-13(4)6-2/h7-9,12-13,18-19H,5-6,10-11H2,1-4H3
(3)InChIKey: PSHUSFJMXHPOSM-UHFFFAOYAQ