[5-fluoro-2-(2-phenylethoxy)phenyl]boronic acid

• ChemBase ID: 276968
• Molecular Formular: C14H14BFO3
• Molecular Mass: 260.0685632
• Monoisotopic Mass: 260.10200293
• SMILES: c1(B(O)O)cc(ccc1OCCc1ccccc1)F
• Canonical SMILES: Fc1ccc(c(c1)B(O)O)OCCc1ccccc1
• InChI: InChI=1S/C14H14BFO3/c16-12-6-7-14(13(10-12)15(17)18)19-9-8-11-4-2-1-3-5-11/h1-7,10,17-18H,8-9H2
• InChIKey: UPUKFGZSYHLUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12634059
• PubChem SID: 164332878
• PubChem CID: 43327940

CALCULATED PROPERTIES

• Acid pKa: 8.244316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5541224
• LogD (pH = 7.4): 3.4970942
• Log P: 3.5549
• Molar Refractivity: 66.6507 cm^3
• Polarizability: 27.068483 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.894

Product Information

• Purity: 95%