(3-fluoro-2-hydroxyphenyl)boronic acid

• ChemBase ID: 99410
• Molecular Formular: C6H6BFO3
• Molecular Mass: 155.9194432
• Monoisotopic Mass: 156.03940267
• SMILES: B(c1c(c(ccc1)F)O)(O)O
• Canonical SMILES: OB(c1cccc(c1O)F)O
• InChI: InChI=1S/C6H6BFO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9-11H
• InChIKey: UOYUUFBFEICSRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-2-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 3-fluoro-2-hydroxyphenylboronic acid
• Synonyms: 2-Borono-6-fluorophenol; 3-Fluoro-2-hydroxybenzeneboronic acid; 3-FLUORO-2-HYDROXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 259209-24-0
• MDL Number: MFCD07781238
• PubChem SID: 162085678
• PubChem CID: 18617052

CALCULATED PROPERTIES

• Acid pKa: 8.221512
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4940802
• LogD (pH = 7.4): 1.4338635
• Log P: 1.4949
• Molar Refractivity: 32.8008 cm^3
• Polarizability: 13.900679 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%