[3-(benzyloxy)-4-fluorophenyl]boronic acid

• ChemBase ID: 32772
• Molecular Formular: C13H12BFO3
• Molecular Mass: 246.0419832
• Monoisotopic Mass: 246.08635286
• SMILES: c1(cc(c(cc1)F)OCc1ccccc1)B(O)O
• Canonical SMILES: OB(c1ccc(c(c1)OCc1ccccc1)F)O
• InChI: InChI=1S/C13H12BFO3/c15-12-7-6-11(14(16)17)8-13(12)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2
• InChIKey: QDKHJFAOVBXUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(benzyloxy)-4-fluorophenyl]boronic acid
• IUPAC Traditional name: 3-(benzyloxy)-4-fluorophenylboronic acid
• Synonyms: 3-(Benzyloxy)-4-fluorobenzeneboronic acid 98%; 3-Benzyloxy-4-fluorophenylboronic acid; 3-(Benzyloxy)-4-fluorophenylboronic acid

Database IDs

• CAS Number: 957034-74-1
• MDL Number: MFCD09475829
• PubChem SID: 160996079
• PubChem CID: 44558156

CALCULATED PROPERTIES

• Acid pKa: 8.695979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.302925
• LogD (pH = 7.4): 3.281883
• Log P: 3.3032
• Molar Refractivity: 61.8957 cm^3
• Polarizability: 25.300632 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%