[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]boronic acid

• ChemBase ID: 274429
• Molecular Formular: C12H16BFO4
• Molecular Mass: 254.0624432
• Monoisotopic Mass: 254.11256761
• SMILES: c1(B(O)O)cc(ccc1OCC1CCOCC1)F
• Canonical SMILES: Fc1ccc(c(c1)B(O)O)OCC1CCOCC1
• InChI: InChI=1S/C12H16BFO4/c14-10-1-2-12(11(7-10)13(15)16)18-8-9-3-5-17-6-4-9/h1-2,7,9,15-16H,3-6,8H2
• InChIKey: QGVLXAPVLSQQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-2-(oxan-4-ylmethoxy)phenyl]boronic acid
• IUPAC Traditional name: 5-fluoro-2-(oxan-4-ylmethoxy)phenylboronic acid
• Synonyms: [5-fluoro-2-(oxan-4-ylmethoxy)phenyl]boranediol

Database IDs

• MDL Number: MFCD17337438
• PubChem SID: 164330339
• PubChem CID: 54593165

CALCULATED PROPERTIES

• Acid pKa: 8.244357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7817225
• LogD (pH = 7.4): 1.7246993
• Log P: 1.7825
• Molar Refractivity: 60.5766 cm^3
• Polarizability: 24.943583 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.048

Product Information

• Purity: 95%