[4-(oxan-4-yloxy)phenyl]boronic acid

• ChemBase ID: 242556
• Molecular Formular: C11H15BO4
• Molecular Mass: 222.0454
• Monoisotopic Mass: 222.10633936
• SMILES: B(c1ccc(OC2CCOCC2)cc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)OC1CCOCC1)O
• InChI: InChI=1S/C11H15BO4/c13-12(14)9-1-3-10(4-2-9)16-11-5-7-15-8-6-11/h1-4,11,13-14H,5-8H2
• InChIKey: REFMZRSECYWYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19611589
• PubChem SID: 164298466
• PubChem CID: 63936451

CALCULATED PROPERTIES

• Acid pKa: 8.876632
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2191186
• LogD (pH = 7.4): 1.2051204
• Log P: 1.2193
• Molar Refractivity: 55.5422 cm^3
• Polarizability: 23.388546 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.146

Product Information

• Purity: 95%