[4-(oxan-2-ylmethoxy)phenyl]boronic acid

• ChemBase ID: 242661
• Molecular Formular: C12H17BO4
• Molecular Mass: 236.07198
• Monoisotopic Mass: 236.12198942
• SMILES: B(c1ccc(OCC2OCCCC2)cc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)OCC1CCCCO1)O
• InChI: InChI=1S/C12H17BO4/c14-13(15)10-4-6-11(7-5-10)17-9-12-3-1-2-8-16-12/h4-7,12,14-15H,1-3,8-9H2
• InChIKey: ANXSFTGOFNZCEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(oxan-2-ylmethoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(oxan-2-ylmethoxy)phenylboronic acid
• Synonyms: [4-(oxan-2-ylmethoxy)phenyl]boronic acid

Database IDs

• MDL Number: MFCD12080515
• PubChem SID: 164298571
• PubChem CID: 43592054

CALCULATED PROPERTIES

• Acid pKa: 8.877131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0146189
• LogD (pH = 7.4): 2.0006366
• Log P: 2.0148
• Molar Refractivity: 59.9224 cm^3
• Polarizability: 25.226313 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.308

Product Information

• Purity: 95%