[2-(phenoxymethyl)phenyl]boronic acid

• ChemBase ID: 283882
• Molecular Formular: C13H13BO3
• Molecular Mass: 228.05152
• Monoisotopic Mass: 228.09577468
• SMILES: B(c1c(COc2ccccc2)cccc1)(O)O
• Canonical SMILES: OB(c1ccccc1COc1ccccc1)O
• InChI: InChI=1S/C13H13BO3/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9,15-16H,10H2
• InChIKey: BROFDLKZYPPYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16198515
• PubChem SID: 180669413
• PubChem CID: 54595780

CALCULATED PROPERTIES

• Acid pKa: 8.62453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1633759
• LogD (pH = 7.4): 3.1386786
• Log P: 3.1637
• Molar Refractivity: 61.6793 cm^3
• Polarizability: 25.645866 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.282

Product Information

• Purity: 95%