[4-fluoro-3-(oxan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 291594
• Molecular Formular: C11H14BFO4
• Molecular Mass: 240.0358632
• Monoisotopic Mass: 240.09691755
• SMILES: Fc1ccc(B(O)O)cc1OC1CCCCO1
• Canonical SMILES: Fc1ccc(cc1OC1CCCCO1)B(O)O
• InChI: InChI=1S/C11H14BFO4/c13-9-5-4-8(12(14)15)7-10(9)17-11-3-1-2-6-16-11/h4-5,7,11,14-15H,1-3,6H2
• InChIKey: VVNRFWUGZNHVBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-3-(oxan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 4-fluoro-3-(oxan-2-yloxy)phenylboronic acid
• Synonyms: (4-Fluoro-3-((tetrahydro-2H-pyran-2-yl)oxy)phenyl)boronic acid

Database IDs

• CAS Number: 1217501-17-1
• MDL Number: MFCD13195650
• PubChem SID: 180677125
• PubChem CID: 53216325

CALCULATED PROPERTIES

• Acid pKa: 8.689502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.221421
• LogD (pH = 7.4): 2.2000704
• Log P: 2.2217
• Molar Refractivity: 55.3166 cm^3
• Polarizability: 23.113373 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%