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

• ChemBase ID: 236001
• Molecular Formular: C11H15BO4
• Molecular Mass: 222.0454
• Monoisotopic Mass: 222.10633936
• SMILES: c1(B(O)O)c(OCC2COCC2)cccc1
• Canonical SMILES: OB(c1ccccc1OCC1COCC1)O
• InChI: InChI=1S/C11H15BO4/c13-12(14)10-3-1-2-4-11(10)16-8-9-5-6-15-7-9/h1-4,9,13-14H,5-8H2
• InChIKey: PVWGIVALWGYJIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(oxolan-3-ylmethoxy)phenyl]boronic acid
• IUPAC Traditional name: 2-(oxolan-3-ylmethoxy)phenylboronic acid
• Synonyms: [2-(oxolan-3-ylmethoxy)phenyl]boranediol

Database IDs

• MDL Number: MFCD14691768
• PubChem SID: 164291911
• PubChem CID: 61554730

CALCULATED PROPERTIES

• Acid pKa: 8.419641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2909806
• LogD (pH = 7.4): 1.2520593
• Log P: 1.2915
• Molar Refractivity: 55.6604 cm^3
• Polarizability: 23.390926 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.336

Product Information

• Purity: 95%