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

• ChemBase ID: 276106
• Molecular Formular: C11H15BO4
• Molecular Mass: 222.0454
• Monoisotopic Mass: 222.10633936
• SMILES: B(c1cc(c(OC2CCOC2)cc1)C)(O)O
• Canonical SMILES: Cc1cc(ccc1OC1COCC1)B(O)O
• InChI: InChI=1S/C11H15BO4/c1-8-6-9(12(13)14)2-3-11(8)16-10-4-5-15-7-10/h2-3,6,10,13-14H,4-5,7H2,1H3
• InChIKey: AHQYPSCKYUMCSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18365930
• PubChem SID: 164332016
• PubChem CID: 54594009

CALCULATED PROPERTIES

• Acid pKa: 8.894491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6342258
• LogD (pH = 7.4): 1.6207829
• Log P: 1.6344
• Molar Refractivity: 55.718 cm^3
• Polarizability: 23.313831 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.759

Product Information

• Purity: 95%