(4-fluoro-1-benzofuran-7-yl)boronic acid

• ChemBase ID: 64523
• Molecular Formular: C8H6BFO3
• Molecular Mass: 179.9408432
• Monoisotopic Mass: 180.03940267
• SMILES: c1(c2c(c(cc1)F)cco2)B(O)O
• Canonical SMILES: OB(c1ccc(c2c1occ2)F)O
• InChI: InChI=1S/C8H6BFO3/c10-7-2-1-6(9(11)12)8-5(7)3-4-13-8/h1-4,11-12H
• InChIKey: RHCWCBVBRKJAOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoro-1-benzofuran-7-yl)boronic acid
• IUPAC Traditional name: 4-fluoro-1-benzofuran-7-ylboronic acid
• Synonyms: 4-Fluorobenzofuran-7-boronic acid; (4-Fluorobenzofuran-7-yl)boronic acid

Database IDs

• CAS Number: 1204580-77-7
• MDL Number: MFCD11109423
• PubChem SID: 162030262
• PubChem CID: 44118247

CALCULATED PROPERTIES

• Acid pKa: 8.1961155
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0572314
• LogD (pH = 7.4): 1.9939797
• Log P: 2.0581
• Molar Refractivity: 39.661 cm^3
• Polarizability: 17.593327 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%