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

• ChemBase ID: 140027
• Molecular Formular: C14H15BO4
• Molecular Mass: 258.0775
• Monoisotopic Mass: 258.10633936
• SMILES: B(c1ccc(cc1)OCc1ccc(cc1)OC)(O)O
• Canonical SMILES: COc1ccc(cc1)COc1ccc(cc1)B(O)O
• InChI: InChI=1S/C14H15BO4/c1-18-13-6-2-11(3-7-13)10-19-14-8-4-12(5-9-14)15(16)17/h2-9,16-17H,10H2,1H3
• InChIKey: UCYGEGISTWJFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 156635-90-4
• MDL Number: MFCD09038417
• PubChem SID: 24884816; 162234272
• PubChem CID: 15218755

CALCULATED PROPERTIES

• Acid pKa: 8.87567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.910818
• LogD (pH = 7.4): 2.8967896
• Log P: 2.911
• Molar Refractivity: 68.1425 cm^3
• Polarizability: 28.155407 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-178 °C

Safety Information

• German water hazard class: 3

Product Information

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

DETAILS

Sigma Aldrich - 666769

General description
May contain varying amounts of anhydride
Packaging
1, 5 g in glass bottle