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

• ChemBase ID: 32710
• Molecular Formular: C13H11BBrFO3
• Molecular Mass: 324.9380432
• Monoisotopic Mass: 323.99686483
• SMILES: c1(c(c(ccc1Br)OCc1ccccc1)F)B(O)O
• Canonical SMILES: OB(c1c(Br)ccc(c1F)OCc1ccccc1)O
• InChI: InChI=1S/C13H11BBrFO3/c15-10-6-7-11(13(16)12(10)14(17)18)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2
• InChIKey: JAERYDUIJCJVFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(benzyloxy)-6-bromo-2-fluorophenyl]boronic acid
• IUPAC Traditional name: 3-(benzyloxy)-6-bromo-2-fluorophenylboronic acid
• Synonyms: 2-Fluoro-3-benzyloxy-6-bromophenylboronic acid; 3-(Benzyloxy)-6-bromo-2-fluorobenzeneboronic acid 98%; 3-(Benzyloxy)-6-bromo-2-fluorophenylboronic acid

Database IDs

• CAS Number: 957035-10-8
• MDL Number: MFCD09475868
• PubChem SID: 160996017
• PubChem CID: 44558158

CALCULATED PROPERTIES

• Acid pKa: 7.8514576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0930815
• LogD (pH = 7.4): 3.9639919
• Log P: 4.095
• Molar Refractivity: 69.5185 cm^3
• Polarizability: 28.165504 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%