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

• ChemBase ID: 142492
• Molecular Formular: C13H12BFO3
• Molecular Mass: 246.0419832
• Monoisotopic Mass: 246.08635286
• SMILES: B(c1ccccc1OCc1cccc(c1)F)(O)O
• Canonical SMILES: Fc1cccc(c1)COc1ccccc1B(O)O
• InChI: InChI=1S/C13H12BFO3/c15-11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)14(16)17/h1-8,16-17H,9H2
• InChIKey: OYOSTGWFRFFDLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(3-fluorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 2-[(3-fluorophenyl)methoxy]phenylboronic acid
• Synonyms: 2-(3′-Fluorobenzyloxy)phenylboronic acid; 2-(3′-氟苄氧基)苯基硼酸

Database IDs

• CAS Number: 871126-24-8
• MDL Number: MFCD07784392
• PubChem SID: 24884292; 162236721
• PubChem CID: 16218053

CALCULATED PROPERTIES

• Acid pKa: 8.415298
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3026755
• LogD (pH = 7.4): 3.2633805
• Log P: 3.3032
• Molar Refractivity: 61.8957 cm^3
• Polarizability: 25.302357 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-102 °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): C13H12BFO3

DETAILS

Sigma Aldrich - 657492

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