{2-[(4-methoxyphenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 140332
• Molecular Formular: C14H15BO4
• Molecular Mass: 258.0775
• Monoisotopic Mass: 258.10633936
• SMILES: B(c1ccccc1OCc1ccc(cc1)OC)(O)O
• Canonical SMILES: COc1ccc(cc1)COc1ccccc1B(O)O
• InChI: InChI=1S/C14H15BO4/c1-18-12-8-6-11(7-9-12)10-19-14-5-3-2-4-13(14)15(16)17/h2-9,16-17H,10H2,1H3
• InChIKey: YVWFATUNDBQXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-methoxyphenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methoxy]phenylboronic acid
• Synonyms: 2-(4-Methoxybenzyloxy)phenylboronic acid; 2-(4′-甲氧基苄氧)苯硼酸

Database IDs

• MDL Number: MFCD07784391
• PubChem SID: 24884287; 162234576
• PubChem CID: 16218052

CALCULATED PROPERTIES

• Acid pKa: 8.4153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9104755
• LogD (pH = 7.4): 2.8711805
• Log P: 2.911
• Molar Refractivity: 68.1425 cm^3
• Polarizability: 28.157684 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C14H15BO4

DETAILS

Sigma Aldrich - 657417

Packaging
2, 10 g in glass bottle