[4-(phenoxymethyl)phenyl]boronic acid

• ChemBase ID: 101464
• Molecular Formular: C13H13BO3
• Molecular Mass: 228.05152
• Monoisotopic Mass: 228.09577468
• SMILES: B(c1ccc(COc2ccccc2)cc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)COc1ccccc1)O
• InChI: InChI=1S/C13H13BO3/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h1-9,15-16H,10H2
• InChIKey: IXDHTLPOOZIZJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 397843-61-7
• MDL Number: MFCD09966155
• PubChem SID: 162089156
• PubChem CID: 10955308

CALCULATED PROPERTIES

• Acid pKa: 8.746438
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1634552
• LogD (pH = 7.4): 3.144671
• Log P: 3.1637
• Molar Refractivity: 61.6793 cm^3
• Polarizability: 25.645355 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%