(5-methoxy-1-benzofuran-2-yl)boronic acid

• ChemBase ID: 810342
• Molecular Formular: C9H9BO4
• Molecular Mass: 191.97636
• Monoisotopic Mass: 192.05938917
• SMILES: B(O)(O)c1oc2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc(o2)B(O)O
• InChI: InChI=1S/C9H9BO4/c1-13-7-2-3-8-6(4-7)5-9(14-8)10(11)12/h2-5,11-12H,1H3
• InChIKey: XLIQZZGLIJLKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methoxy-1-benzofuran-2-yl)boronic acid
• IUPAC Traditional name: 5-methoxy-1-benzofuran-2-ylboronic acid
• Synonyms: 5-METHOXYBENZOFURAN-2-BORONIC ACID

Database IDs

• CAS Number: 551001-79-7

CALCULATED PROPERTIES

• Acid pKa: 7.554401
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6048057
• LogD (pH = 7.4): 1.378455
• Log P: 1.6086
• Molar Refractivity: 45.1611 cm^3
• Polarizability: 20.434067 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%