[3-(oxan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 813401
• Molecular Formular: C11H15BO4
• Molecular Mass: 222.0454
• Monoisotopic Mass: 222.10633936
• SMILES: B(O)(O)c1cc(ccc1)OC1OCCCC1
• Canonical SMILES: OB(c1cccc(c1)OC1CCCCO1)O
• InChI: InChI=1S/C11H15BO4/c13-12(14)9-4-3-5-10(8-9)16-11-6-1-2-7-15-11/h3-5,8,11,13-14H,1-2,6-7H2
• InChIKey: GPYBHNZRMWCEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(oxan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 3-(oxan-2-yloxy)phenylboronic acid
• Synonyms: 3-(TETRAHYDRO-2H-PYRAN-2-YLOXY)PHENYLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.646546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0818918
• LogD (pH = 7.4): 2.0583823
• Log P: 2.0822
• Molar Refractivity: 55.1002 cm^3
• Polarizability: 23.387543 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%