3-Benzyloxybenzeneboronic acid

The 3-Benzyloxyphenylboronic acid, with the CAS registry number 156682-54-1, is also known as Boronic acid, B-[3-(phenylmethoxy)phenyl]-. It belongs to the product categories of Blocks; Boronic Acids; Aryl; Boronic Acid; Organoborons; B (Classes of Boron Compounds); Boronic Acids and Derivatives. This chemical's molecular formula is C₁₃H₁₃BO₃ and molecular weight is 228.05. What's more, its IUPAC name is called (3-Phenylmethoxyphenyl)boronic acid.

Physical properties about this chemical are: (1)ACD/LogP: 2.526; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 2.45; (5)ACD/BCF (pH 5.5): 48.79; (6)ACD/BCF (pH 7.4): 40.82; (7)ACD/KOC (pH 5.5): 562.07; (8)ACD/KOC (pH 7.4): 470.29; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 49.69 Å²; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 64.367 cm³; (15)Molar Volume: 189.738 cm³; (16)Polarizability: 25.517×10^-24cm³; (17)Surface Tension: 49.857 dyne/cm; (18)Density: 1.202 g/cm³; (19)Flash Point: 212.743 °C; (20)Enthalpy of Vaporization: 72.024 kJ/mol; (21)Boiling Point: 428.159 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Uses of 3-Benzyloxyphenylboronic acid: (1) it is used as raw material; (2) it is used to produce other chemicals. For example, it can react with [7-Bromo-4-(tert-butyl-dimethyl-silanyloxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-benzo[1,3]dioxol-5-yl]-carbamic acid benzyl ester to get [7-(3-Benzyloxy-phenyl)-4-(tert-butyl-dimethyl-silanyloxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-benzo[1,3]dioxol-5-yl]-carbamic acid benzyl ester. This reaction needs reagent Na₂CO₃, catalyzer PdCl₂(PPh₃)₂ and solvent tetrahydrofuran. The reaction also needs heating for 24 hours. The yield is 93 %.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O(c1cccc(c1)B(O)O)Cc2ccccc2
(2) InChI: InChI=1S/C13H13BO3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9,15-16H,10H2
(3) InChIKey: WIJNYNBSPQMJGO-UHFFFAOYSA-N