[4-(oxolan-3-ylmethoxy)phenyl]boronic acid

• ChemBase ID: 242555
• Molecular Formular: C11H15BO4
• Molecular Mass: 222.0454
• Monoisotopic Mass: 222.10633936
• SMILES: B(c1ccc(OCC2COCC2)cc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)OCC1COCC1)O
• InChI: InChI=1S/C11H15BO4/c13-12(14)10-1-3-11(4-2-10)16-8-9-5-6-15-7-9/h1-4,9,13-14H,5-8H2
• InChIKey: ZIGFFVANMXQZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(oxolan-3-ylmethoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(oxolan-3-ylmethoxy)phenylboronic acid
• Synonyms: [4-(oxolan-3-ylmethoxy)phenyl]boronic acid

Database IDs

• MDL Number: MFCD14691769
• PubChem SID: 164298465
• PubChem CID: 61554731

CALCULATED PROPERTIES

• Acid pKa: 8.878884
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2913195
• LogD (pH = 7.4): 1.2773926
• Log P: 1.2915
• Molar Refractivity: 55.6604 cm^3
• Polarizability: 23.388702 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.336

Product Information

• Purity: 95%