[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]boronic acid

• ChemBase ID: 277124
• Molecular Formular: C11H14BFO4
• Molecular Mass: 240.0358632
• Monoisotopic Mass: 240.09691755
• SMILES: c1(B(O)O)cc(ccc1OCC1COCC1)F
• Canonical SMILES: Fc1ccc(c(c1)B(O)O)OCC1COCC1
• InChI: InChI=1S/C11H14BFO4/c13-9-1-2-11(10(5-9)12(14)15)17-7-8-3-4-16-6-8/h1-2,5,8,14-15H,3-4,6-7H2
• InChIKey: ISHHPIKLPAYAEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]boronic acid
• IUPAC Traditional name: 5-fluoro-2-(oxolan-3-ylmethoxy)phenylboronic acid
• Synonyms: [5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]boranediol

Database IDs

• MDL Number: MFCD16204996
• PubChem SID: 164333034
• PubChem CID: 54594505

CALCULATED PROPERTIES

• Acid pKa: 8.24429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4302224
• LogD (pH = 7.4): 1.373191
• Log P: 1.431
• Molar Refractivity: 55.8768 cm^3
• Polarizability: 23.117008 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.619

Product Information

• Purity: 95%