[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid

• ChemBase ID: 291250
• Molecular Formular: C7H8BFO3
• Molecular Mass: 169.9460232
• Monoisotopic Mass: 170.05505274
• SMILES: OCc1cc(F)ccc1B(O)O
• Canonical SMILES: OCc1cc(F)ccc1B(O)O
• InChI: InChI=1S/C7H8BFO3/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-3,10-12H,4H2
• InChIKey: WDCNOFNVHZOFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-2-(hydroxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-fluoro-2-(hydroxymethyl)phenylboronic acid
• Synonyms: (4-Fluoro-2-(hydroxymethyl)phenyl)boronic acid

Database IDs

• CAS Number: 1061223-45-7
• MDL Number: MFCD22205750
• PubChem SID: 180676781
• PubChem CID: 24964133

CALCULATED PROPERTIES

• Acid pKa: 8.658675
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9437004
• LogD (pH = 7.4): 0.92082095
• Log P: 0.944
• Molar Refractivity: 37.6358 cm^3
• Polarizability: 15.724175 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%