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

• ChemBase ID: 276969
• Molecular Formular: C11H14BFO4
• Molecular Mass: 240.0358632
• Monoisotopic Mass: 240.09691755
• SMILES: c1(B(O)O)cc(ccc1OCC1OCCC1)F
• Canonical SMILES: Fc1ccc(c(c1)B(O)O)OCC1CCCO1
• InChI: InChI=1S/C11H14BFO4/c13-8-3-4-11(10(6-8)12(14)15)17-7-9-2-1-5-16-9/h3-4,6,9,14-15H,1-2,5,7H2
• InChIKey: CVRNSCLHDCBFQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11183222
• PubChem SID: 164332879
• PubChem CID: 43145376

CALCULATED PROPERTIES

• Acid pKa: 8.242415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7572191
• LogD (pH = 7.4): 1.6999568
• Log P: 1.758
• Molar Refractivity: 55.5378 cm^3
• Polarizability: 23.116913 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.162

Product Information

• Purity: 95%