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

• ChemBase ID: 810336
• Molecular Formular: C11H15BO4
• Molecular Mass: 222.0454
• Monoisotopic Mass: 222.10633936
• SMILES: B(O)(O)c1c(cccc1)OC1OCCCC1
• Canonical SMILES: OB(c1ccccc1OC1CCCCO1)O
• InChI: InChI=1S/C11H15BO4/c13-12(14)9-5-1-2-6-10(9)16-11-7-3-4-8-15-11/h1-2,5-6,11,13-14H,3-4,7-8H2
• InChIKey: LLKRMUSMQFLZLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 502159-01-5

CALCULATED PROPERTIES

• Acid pKa: 8.389136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0816429
• LogD (pH = 7.4): 2.0400238
• Log P: 2.0822
• Molar Refractivity: 55.1002 cm^3
• Polarizability: 23.389463 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%