(3,5-difluoro-2-hydroxyphenyl)boronic acid

• ChemBase ID: 291086
• Molecular Formular: C6H5BF2O3
• Molecular Mass: 173.9099064
• Monoisotopic Mass: 174.02998086
• SMILES: Oc1c(F)cc(F)cc1B(O)O
• Canonical SMILES: Fc1cc(F)c(c(c1)B(O)O)O
• InChI: InChI=1S/C6H5BF2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10-12H
• InChIKey: DMZXNOGEVAESIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-difluoro-2-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 3,5-difluoro-2-hydroxyphenylboronic acid
• Synonyms: (3,5-Difluoro-2-hydroxyphenyl)boronic acid

Database IDs

• CAS Number: 1150114-51-4
• PubChem SID: 180676617
• PubChem CID: 4372784

CALCULATED PROPERTIES

• Acid pKa: 8.036645
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6331457
• LogD (pH = 7.4): 1.5437623
• Log P: 1.6344
• Molar Refractivity: 33.0172 cm^3
• Polarizability: 13.746044 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%