[2-(4-fluorophenoxymethyl)phenyl]boronic acid

• ChemBase ID: 284087
• Molecular Formular: C13H12BFO3
• Molecular Mass: 246.0419832
• Monoisotopic Mass: 246.08635286
• SMILES: B(c1c(COc2ccc(F)cc2)cccc1)(O)O
• Canonical SMILES: Fc1ccc(cc1)OCc1ccccc1B(O)O
• InChI: InChI=1S/C13H12BFO3/c15-11-5-7-12(8-6-11)18-9-10-3-1-2-4-13(10)14(16)17/h1-8,16-17H,9H2
• InChIKey: ZQZAIIMLGZJOQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-fluorophenoxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(4-fluorophenoxymethyl)phenylboronic acid
• Synonyms: [2-(4-fluorophenoxymethyl)phenyl]boronic acid

Database IDs

• MDL Number: MFCD16198509
• PubChem SID: 180669618
• PubChem CID: 54970739

CALCULATED PROPERTIES

• Acid pKa: 8.62453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3028758
• LogD (pH = 7.4): 3.2781785
• Log P: 3.3032
• Molar Refractivity: 61.8957 cm^3
• Polarizability: 25.300602 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.565

Product Information

• Purity: 95%