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

• ChemBase ID: 139817
• Molecular Formular: C14H15BO4
• Molecular Mass: 258.0775
• Monoisotopic Mass: 258.10633936
• SMILES: B(c1ccc(cc1)OCc1ccccc1OC)(O)O
• Canonical SMILES: COc1ccccc1COc1ccc(cc1)B(O)O
• InChI: InChI=1S/C14H15BO4/c1-18-14-5-3-2-4-11(14)10-19-13-8-6-12(7-9-13)15(16)17/h2-9,16-17H,10H2,1H3
• InChIKey: YPZFEBLXRQPHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 871125-74-5
• MDL Number: MFCD08276786
• PubChem SID: 24884284; 162234065
• PubChem CID: 16218049

CALCULATED PROPERTIES

• Acid pKa: 8.875594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.910818
• LogD (pH = 7.4): 2.8967872
• Log P: 2.911
• Molar Refractivity: 68.1425 cm^3
• Polarizability: 28.155718 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-180 °C

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C14H15BO4

DETAILS

Sigma Aldrich - 657387

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