{2-[(2-methoxyphenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 140906
• Molecular Formular: C14H15BO4
• Molecular Mass: 258.0775
• Monoisotopic Mass: 258.10633936
• SMILES: B(c1ccccc1OCc1ccccc1OC)(O)O
• Canonical SMILES: COc1ccccc1COc1ccccc1B(O)O
• InChI: InChI=1S/C14H15BO4/c1-18-13-8-4-2-6-11(13)10-19-14-9-5-3-7-12(14)15(16)17/h2-9,16-17H,10H2,1H3
• InChIKey: ITEPOAZWOBVBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2-methoxyphenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 2-[(2-methoxyphenyl)methoxy]phenylboronic acid
• Synonyms: 2-(2′-Methoxybenzyloxy)phenylboronic acid; 2-(2′-甲氧基苄氧)苯硼酸

Database IDs

• CAS Number: 871125-76-7
• MDL Number: MFCD07784390
• PubChem SID: 24884286; 162235144
• PubChem CID: 16218051

CALCULATED PROPERTIES

• Acid pKa: 8.415218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9104753
• LogD (pH = 7.4): 2.8711736
• Log P: 2.911
• Molar Refractivity: 68.1425 cm^3
• Polarizability: 28.157995 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-90 °C

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C14H15BO4

DETAILS

Sigma Aldrich - 657409

Other Notes
Contains varying amounts of anhydride
Packaging
2, 10 g in glass bottle