(1-benzofuran-6-yl)boronic acid

• ChemBase ID: 248936
• Molecular Formular: C8H7BO3
• Molecular Mass: 161.95038
• Monoisotopic Mass: 162.04882448
• SMILES: B(c1cc2occc2cc1)(O)O
• Canonical SMILES: OB(c1ccc2c(c1)occ2)O
• InChI: InChI=1S/C8H7BO3/c10-9(11)7-2-1-6-3-4-12-8(6)5-7/h1-5,10-11H
• InChIKey: IBCSNLAKMCMGCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzofuran-6-yl)boronic acid
• IUPAC Traditional name: 1-benzofuran-6-ylboronic acid
• Synonyms: (1-benzofuran-6-yl)boronic acid

Database IDs

• MDL Number: MFCD17017954
• PubChem SID: 164304846
• PubChem CID: 51358339

CALCULATED PROPERTIES

• Acid pKa: 8.595239
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9182533
• LogD (pH = 7.4): 1.8918849
• Log P: 1.9186
• Molar Refractivity: 39.4446 cm^3
• Polarizability: 17.914661 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.155

Product Information

• Purity: 95%