{3-[(2-methoxyphenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 136279
• Molecular Formular: C14H15BO4
• Molecular Mass: 258.0775
• Monoisotopic Mass: 258.10633936
• SMILES: B(c1cccc(c1)OCc1ccccc1OC)(O)O
• Canonical SMILES: COc1ccccc1COc1cccc(c1)B(O)O
• InChI: InChI=1S/C14H15BO4/c1-18-14-8-3-2-5-11(14)10-19-13-7-4-6-12(9-13)15(16)17/h2-9,16-17H,10H2,1H3
• InChIKey: ISSAOILCOPRMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-methoxyphenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-[(2-methoxyphenyl)methoxy]phenylboronic acid
• Synonyms: 3-(2′-Methoxybenzyloxy)phenylboronic acid; 3-(2′-甲氧基苄氧)苯硼酸

Database IDs

• CAS Number: 1072952-02-3
• MDL Number: MFCD08276833
• PubChem SID: 24884570; 162230550
• PubChem CID: 16218140

CALCULATED PROPERTIES

• Acid pKa: 8.654084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9106972
• LogD (pH = 7.4): 2.887581
• Log P: 2.911
• Molar Refractivity: 68.1425 cm^3
• Polarizability: 28.1561 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-145 °C

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C14H15BO4

DETAILS

Sigma Aldrich - 662089

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