(3-butoxy-2-fluorophenyl)boronic acid

• ChemBase ID: 291265
• Molecular Formular: C10H14BFO3
• Molecular Mass: 212.0257632
• Monoisotopic Mass: 212.10200293
• SMILES: Fc1c(OCCCC)cccc1B(O)O
• Canonical SMILES: CCCCOc1cccc(c1F)B(O)O
• InChI: InChI=1S/C10H14BFO3/c1-2-3-7-15-9-6-4-5-8(10(9)12)11(13)14/h4-6,13-14H,2-3,7H2,1H3
• InChIKey: WNJLIXXAMYHSLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-butoxy-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-butoxy-2-fluorophenylboronic acid
• Synonyms: (3-Butoxy-2-fluorophenyl)boronic acid

Database IDs

• CAS Number: 871125-94-9
• MDL Number: MFCD19237182
• PubChem SID: 180676796
• PubChem CID: 54758877

CALCULATED PROPERTIES

• Acid pKa: 8.113503
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7329495
• LogD (pH = 7.4): 2.6575625
• Log P: 2.734
• Molar Refractivity: 51.1567 cm^3
• Polarizability: 21.264917 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%