{2-[(2,4-difluorophenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 276977
• Molecular Formular: C13H11BF2O3
• Molecular Mass: 264.0324464
• Monoisotopic Mass: 264.07693105
• SMILES: c1(B(O)O)c(OCc2c(cc(cc2)F)F)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)COc1ccccc1B(O)O
• InChI: InChI=1S/C13H11BF2O3/c15-10-6-5-9(12(16)7-10)8-19-13-4-2-1-3-11(13)14(17)18/h1-7,17-18H,8H2
• InChIKey: WHTAOABISMWPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2,4-difluorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 2-[(2,4-difluorophenyl)methoxy]phenylboronic acid
• Synonyms: {2-[(2,4-difluorophenyl)methoxy]phenyl}boranediol

Database IDs

• MDL Number: MFCD17451861
• PubChem SID: 164332887
• PubChem CID: 54594445

CALCULATED PROPERTIES

• Acid pKa: 8.415211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4421751
• LogD (pH = 7.4): 3.4028728
• Log P: 3.4427
• Molar Refractivity: 62.1121 cm^3
• Polarizability: 25.027374 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.568

Product Information

• Purity: 95%