3-Methoxyphenylboronic acid

The 3-Methoxyphenylboronic acid with CAS registry number of 10365-98-7 is also known as 3-Methoxybenzeneboronic acid. The IUPAC name is (3-Methoxyphenyl)boronic acid. In addition, the formula is C₇H₉BO₃ and the molecular weight is 151.96. This chemical is a white to light yellow needle crystal that should be sealed in cool, dry place at the temperature of 0-6 °C.

Physical properties about 3-Methoxyphenylboronic acid are: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.5; (4)ACD/LogD (pH 7.4): 1.43; (5)ACD/BCF (pH 5.5): 8.17; (6)ACD/BCF (pH 7.4): 6.83; (7)ACD/KOC (pH 5.5): 156.47; (8)ACD/KOC (pH 7.4): 130.78; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.524; (13)Molar Refractivity: 39.65 cm³; (14)Molar Volume: 129.5 cm³; (15)Surface Tension: 42.2 dyne/cm; (16)Density: 1.17 g/cm³; (17)Flash Point: 146.5 °C; (18)Enthalpy of Vaporization: 59.14 kJ/mol; (19)Boiling Point: 318.6 °C at 760 mmHg; (20)Vapour Pressure: 0.000149 mmHg at 25 °C.

Uses of 3-Methoxyphenylboronic acid: it is used to produce 4-(3-methoxy-phenyl)-chromen-2-one by reaction with 4-bromo-coumarin. The reaction occurs with reagentaq. Na₂CO₃, catalyst Pd(PPh₃)₄ and solvents benzene, ethanol with other condition of heating for 22 hours. The yield is about 91%.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: B(C1=CC(=CC=C1)OC)(O)O
2. InChI: InChI=1S/C7H9BO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5,9-10H,1H3
3. InChIKey: NLLGFYPSWCMUIV-UHFFFAOYSA-N