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

• ChemBase ID: 261363
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: c1(B(O)O)c(OC(CC)C)cccc1
• Canonical SMILES: CCC(Oc1ccccc1B(O)O)C
• InChI: InChI=1S/C10H15BO3/c1-3-8(2)14-10-7-5-4-6-9(10)11(12)13/h4-8,12-13H,3H2,1-2H3
• InChIKey: LOFURYXLNWGVFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(butan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 2-(sec-butoxy)phenylboronic acid
• Synonyms: [2-(butan-2-yloxy)phenyl]boranediol

Database IDs

• MDL Number: MFCD11183173
• PubChem SID: 164317273
• PubChem CID: 43145291

CALCULATED PROPERTIES

• Acid pKa: 8.416859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6107771
• LogD (pH = 7.4): 2.5716171
• Log P: 2.6113
• Molar Refractivity: 50.7581 cm^3
• Polarizability: 21.575016 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.881

Product Information

• Purity: 95%