(2-formyl-3-methoxyphenyl)boronic acid

• ChemBase ID: 813446
• Molecular Formular: C8H9BO4
• Molecular Mass: 179.96566
• Monoisotopic Mass: 180.05938917
• SMILES: c1(c(cccc1OC)B(O)O)C=O
• Canonical SMILES: COc1cccc(c1C=O)B(O)O
• InChI: InChI=1S/C8H9BO4/c1-13-8-4-2-3-7(9(11)12)6(8)5-10/h2-5,11-12H,1H3
• InChIKey: XSAPYCFXQHQPMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-formyl-3-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2-formyl-3-methoxyphenylboronic acid
• Synonyms: 2-(DIHYDROXYBORANYL)-6-METHOXYBENZALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 8.294484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0619073
• LogD (pH = 7.4): 1.0107402
• Log P: 1.0626
• Molar Refractivity: 43.6507 cm^3
• Polarizability: 17.974155 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%