{3-[(4-fluorophenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 140993
• Molecular Formular: C13H12BFO3
• Molecular Mass: 246.0419832
• Monoisotopic Mass: 246.08635286
• SMILES: B(c1cccc(c1)OCc1ccc(cc1)F)(O)O
• Canonical SMILES: Fc1ccc(cc1)COc1cccc(c1)B(O)O
• InChI: InChI=1S/C13H12BFO3/c15-12-6-4-10(5-7-12)9-18-13-3-1-2-11(8-13)14(16)17/h1-8,16-17H,9H2
• InChIKey: WSTWPQWJAKLITI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-fluorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-[(4-fluorophenyl)methoxy]phenylboronic acid
• Synonyms: 3-(4′-Fluorobenzyloxy)phenylboronic acid; 3-(4′-氟苄氧基)苯基硼酸

Database IDs

• CAS Number: 1072952-03-4
• MDL Number: MFCD08705238
• PubChem SID: 162235229; 24884817
• PubChem CID: 16218174

CALCULATED PROPERTIES

• Acid pKa: 8.654109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3028972
• LogD (pH = 7.4): 3.2797825
• Log P: 3.3032
• Molar Refractivity: 61.8957 cm^3
• Polarizability: 25.300522 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-144 °C

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C13H12BFO3

DETAILS

Sigma Aldrich - 666777

Other Notes
May contain varying amounts of anhydride
Packaging
1, 5 g in glass bottle