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

• ChemBase ID: 266064
• Molecular Formular: C9H9BO4
• Molecular Mass: 191.97636
• Monoisotopic Mass: 192.05938917
• SMILES: c1(oc2c(c1)cccc2OC)B(O)O
• Canonical SMILES: COc1cccc2c1oc(c2)B(O)O
• InChI: InChI=1S/C9H9BO4/c1-13-7-4-2-3-6-5-8(10(11)12)14-9(6)7/h2-5,11-12H,1H3
• InChIKey: DZPWZFCRQSOJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-methoxy-1-benzofuran-2-yl)boronic acid
• IUPAC Traditional name: 7-methoxy-1-benzofuran-2-ylboronic acid
• Synonyms: (7-methoxy-1-benzofuran-2-yl)boranediol

Database IDs

• MDL Number: MFCD16547519
• PubChem SID: 164321974
• PubChem CID: 46785648

CALCULATED PROPERTIES

• Acid pKa: 7.6372385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6054623
• LogD (pH = 7.4): 1.4107462
• Log P: 1.6086
• Molar Refractivity: 45.1611 cm^3
• Polarizability: 20.440367 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.074

Product Information

• Purity: 95%