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

• ChemBase ID: 276107
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: B(c1ccc(OC2CCOC2)cc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)OC1COCC1)O
• InChI: InChI=1S/C10H13BO4/c12-11(13)8-1-3-9(4-2-8)15-10-5-6-14-7-10/h1-4,10,12-13H,5-7H2
• InChIKey: UFIRHIKFYGAQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18365926
• PubChem SID: 164332017
• PubChem CID: 54594010

CALCULATED PROPERTIES

• Acid pKa: 8.874879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1670178
• LogD (pH = 7.4): 1.152964
• Log P: 1.1672
• Molar Refractivity: 50.6768 cm^3
• Polarizability: 21.552095 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.26

Product Information

• Purity: 95%