{2-[(4-fluorophenyl)methoxy]-5-methylphenyl}boronic acid

• ChemBase ID: 291572
• Molecular Formular: C14H14BFO3
• Molecular Mass: 260.0685632
• Monoisotopic Mass: 260.10200293
• SMILES: Cc1ccc(OCc2ccc(F)cc2)c(B(O)O)c1
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1B(O)O)C
• InChI: InChI=1S/C14H14BFO3/c1-10-2-7-14(13(8-10)15(17)18)19-9-11-3-5-12(16)6-4-11/h2-8,17-18H,9H2,1H3
• InChIKey: UKXCDUUQXMHAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-fluorophenyl)methoxy]-5-methylphenyl}boronic acid
• IUPAC Traditional name: 2-[(4-fluorophenyl)methoxy]-5-methylphenylboronic acid
• Synonyms: (2-((4-Fluorobenzyl)oxy)-5-methylphenyl)boronic acid

Database IDs

• CAS Number: 1256358-49-2
• MDL Number: MFCD12634053
• PubChem SID: 180677103
• PubChem CID: 43327912

CALCULATED PROPERTIES

• Acid pKa: 8.428441
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.769891
• LogD (pH = 7.4): 3.7317164
• Log P: 3.7704
• Molar Refractivity: 66.9369 cm^3
• Polarizability: 27.063368 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%