[2-(benzyloxy)-6-fluorophenyl]boronic acid

• ChemBase ID: 32624
• Molecular Formular: C13H12BFO3
• Molecular Mass: 246.0419832
• Monoisotopic Mass: 246.08635286
• SMILES: c1(c(cccc1F)OCc1ccccc1)B(O)O
• Canonical SMILES: OB(c1c(cccc1F)OCc1ccccc1)O
• InChI: InChI=1S/C13H12BFO3/c15-11-7-4-8-12(13(11)14(16)17)18-9-10-5-2-1-3-6-10/h1-8,16-17H,9H2
• InChIKey: NBRVDQVRGXXXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzyloxy)-6-fluorophenyl]boronic acid
• IUPAC Traditional name: 2-(benzyloxy)-6-fluorophenylboronic acid
• Synonyms: 2-Benzyloxy-6-fluorophenylboronic acid; (2-(Benzyloxy)-6-fluorophenyl)boronic acid

Database IDs

• CAS Number: 1217500-53-2
• MDL Number: MFCD11617256
• PubChem SID: 160995931
• PubChem CID: 44558124

CALCULATED PROPERTIES

• Acid pKa: 7.8879876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3014357
• LogD (pH = 7.4): 3.1814098
• Log P: 3.3032
• Molar Refractivity: 61.8957 cm^3
• Polarizability: 25.304823 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%