Boronic acid,B-[3-methyl-4-(1-methylethoxy)phenyl]- (850568-09-1)

The 4-Isopropoxy-3-methylphenylboronic acid, with the CAS registry number 850568-09-1, is also known as Boronic acid, B-[3-methyl-4-(1-methylethoxy)phenyl]-. It belongs to the product categories of Blocks; Boronic Acids. This chemical's molecular formula is C₁₀H₁₅BO₃ and formula weight is 194.03. What's more, its systematic name is called [3-Methyl-4-(propan-2-yloxy)phenyl]boronic acid.

Physical properties about this chemical are: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 85; (6)ACD/BCF (pH 7.4): 82; (7)ACD/KOC (pH 5.5): 839; (8)ACD/KOC (pH 7.4): 808; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 49.69 Å²; (13)Index of Refraction: 1.51; (14)Molar Refractivity: 53.515 cm³; (15)Molar Volume: 179.024 cm³; (16)Surface Tension: 38.764 dyne/cm; (17)Density: 1.084 g/cm³; (18)Flash Point: 158.397 °C; (19)Melting Point: 128-132°C; (20)Enthalpy of Vaporization: 61.389 kJ/mol; (21)Boiling Point: 338.297 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)Oc1ccc(cc1C)B(O)O;
(2)InChI: InChI=1/C10H15BO3/c1-7(2)14-10-5-4-9(11(12)13)6-8(10)3/h4-7,12-13H,1-3H3;
(3)InChIKey: XRGBZDZYYQVOJZ-UHFFFAOYAQ;
(4)Std. InChI: InChI=1S/C10H15BO3/c1-7(2)14-10-5-4-9(11(12)13)6-8(10)3/h4-7,12-13H,1-3H3;
(5)Std. InChIKey: XRGBZDZYYQVOJZ-UHFFFAOYSA-N.