1,3-Benzenediboronic acid (4612-28-6)

The 1,3-Benzenediboronic acid with the CAS number 4612-28-6 is also called Boronic acid,B,B'-1,3-phenylenebis-. The systematic name is benzene-1,3-diyldiboronic acid. Its molecular formula is C₆H₈B₂O₄. This chemical should be stored in dry and cool environment.

The properties of the 1,3-Benzenediboronic acid are: (1)ACD/LogP: 0.96; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 36.92 Å²; (7)Index of Refraction: 1.555; (8)Molar Refractivity: 39.82 cm³; (9)Molar Volume: 124 cm³; (10)Polarizability: 15.78×10^-24cm³; (11)Surface Tension: 55.1 dyne/cm; (12)Enthalpy of Vaporization: 75.48 kJ/mol; (13)Vapour Pressure: 4.03×10^-9 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact 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: OB(O)c1cccc(B(O)O)c1
(2)InChI: InChI=1/C6H8B2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-12H
(3)InChIKey: UXPAASVRXBULRG-UHFFFAOYAZ