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

• ChemBase ID: 142808
• Molecular Formular: C13H12BFO3
• Molecular Mass: 246.0419832
• Monoisotopic Mass: 246.08635286
• SMILES: B(c1ccccc1OCc1ccc(cc1)F)(O)O
• Canonical SMILES: Fc1ccc(cc1)COc1ccccc1B(O)O
• InChI: InChI=1S/C13H12BFO3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(16)17/h1-8,16-17H,9H2
• InChIKey: HVUHMAMWPTUWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-fluorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 2-[(4-fluorophenyl)methoxy]phenylboronic acid
• Synonyms: 2-(4′-Fluorobenzyloxy)phenylboronic acid; 2-(4'-FLUOROBENZYLOXY)PHENYLBORONIC ACID; 2-(4′-氟苄氧基)苯基硼酸

Database IDs

• CAS Number: 870779-01-4
• MDL Number: MFCD07369749
• PubChem SID: 162237034; 24883694
• PubChem CID: 16217876

CALCULATED PROPERTIES

• Acid pKa: 8.4153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3026755
• LogD (pH = 7.4): 3.2633808
• Log P: 3.3032
• Molar Refractivity: 61.8957 cm^3
• Polarizability: 25.302376 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-106 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H12BFO3

DETAILS

Sigma Aldrich - 652105

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