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

• ChemBase ID: 810361
• Molecular Formular: C8H6BBrO3
• Molecular Mass: 240.84644
• Monoisotopic Mass: 239.95933645
• SMILES: B(O)(O)c1oc2c(c1)cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)cc(o2)B(O)O
• InChI: InChI=1S/C8H6BBrO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4,11-12H
• InChIKey: HQMBWRQPVIXJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 331833-99-9

CALCULATED PROPERTIES

• Acid pKa: 7.5334115
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6491187
• LogD (pH = 7.4): 2.4141653
• Log P: 2.6531
• Molar Refractivity: 46.3207 cm^3
• Polarizability: 20.712778 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%