{3-[(3-methoxyphenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 88873
• Molecular Formular: C14H15BO4
• Molecular Mass: 258.0775
• Monoisotopic Mass: 258.10633936
• SMILES: B(c1cc(ccc1)OCc1cccc(c1)OC)(O)O
• Canonical SMILES: COc1cccc(c1)COc1cccc(c1)B(O)O
• InChI: InChI=1S/C14H15BO4/c1-18-13-6-2-4-11(8-13)10-19-14-7-3-5-12(9-14)15(16)17/h2-9,16-17H,10H2,1H3
• InChIKey: BLIXUNCSDKZOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-methoxyphenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-[(3-methoxyphenyl)methoxy]phenylboronic acid
• Synonyms: 3-(3'-Methoxybenzyloxy)benzeneboronic acid; 3-(3′-Methoxybenzyloxy)phenylboronic acid; 3-(3′-甲氧基苄氧)苯硼酸

Database IDs

• CAS Number: 871125-75-6
• MDL Number: MFCD07783019
• PubChem SID: 24884285; 162075771
• PubChem CID: 16218050

CALCULATED PROPERTIES

• Acid pKa: 8.654109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9106972
• LogD (pH = 7.4): 2.8875825
• Log P: 2.911
• Molar Refractivity: 68.1425 cm^3
• Polarizability: 28.155827 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-97 °C; 93-97°C

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C14H15BO4

DETAILS

Sigma Aldrich - 657395

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