(2-fluoro-5-hydroxyphenyl)boronic acid

• ChemBase ID: 290262
• Molecular Formular: C6H6BFO3
• Molecular Mass: 155.9194432
• Monoisotopic Mass: 156.03940267
• SMILES: Oc1ccc(F)c(B(O)O)c1
• Canonical SMILES: Oc1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C6H6BFO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9-11H
• InChIKey: XXJIHTFTQPUJFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-5-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-5-hydroxyphenylboronic acid
• Synonyms: (2-Fluoro-5-hydroxyphenyl)boronic acid

Database IDs

• CAS Number: 1150114-52-5
• MDL Number: MFCD11855845
• PubChem SID: 180675793
• PubChem CID: 46739401

CALCULATED PROPERTIES

• Acid pKa: 7.9931087
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4935135
• LogD (pH = 7.4): 1.3957456
• Log P: 1.4949
• Molar Refractivity: 32.8008 cm^3
• Polarizability: 13.900266 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%