(1-benzofuran-5-yl)boronic acid

• ChemBase ID: 91446
• Molecular Formular: C8H7BO3
• Molecular Mass: 161.95038
• Monoisotopic Mass: 162.04882448
• SMILES: o1ccc2cc(ccc12)B(O)O
• Canonical SMILES: OB(c1ccc2c(c1)cco2)O
• InChI: InChI=1S/C8H7BO3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5,10-11H
• InChIKey: WYXQQAYIAJRORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzofuran-5-yl)boronic acid
• IUPAC Traditional name: 1-benzofuran-5-ylboronic acid
• Synonyms: 1-Benzofuran-5-boronic acid; Benzo[b]furan-5-boronic acid; BENZOFURAN-5-BORONIC ACID

Database IDs

• CAS Number: 331834-13-0
• MDL Number: MFCD04038999
• PubChem SID: 162078145
• PubChem CID: 4197999

CALCULATED PROPERTIES

• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.918317
• LogD (pH = 7.4): 1.8966732
• Log P: 1.9186
• Molar Refractivity: 39.4446 cm^3
• Polarizability: 17.912767 Å^3
• Acid pKa: 8.683429

PROPERTIES

Physical Property

• Melting Point: 216-220°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%