(2,3-difluoro-4-hydroxyphenyl)boronic acid

• ChemBase ID: 287809
• Molecular Formular: C6H5BF2O3
• Molecular Mass: 173.9099064
• Monoisotopic Mass: 174.02998086
• SMILES: Oc1ccc(B(O)O)c(F)c1F
• Canonical SMILES: OB(c1ccc(c(c1F)F)O)O
• InChI: InChI=1S/C6H5BF2O3/c8-5-3(7(11)12)1-2-4(10)6(5)9/h1-2,10-12H
• InChIKey: GKKFIHYGEYECQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-difluoro-4-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 2,3-difluoro-4-hydroxyphenylboronic acid
• Synonyms: (2,3-Difluoro-4-hydroxyphenyl)boronic acid

Database IDs

• CAS Number: 1261169-72-5
• PubChem SID: 180673340
• PubChem CID: 44558115

CALCULATED PROPERTIES

• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.929369
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.618563
• LogD (pH = 7.4): 1.0150629
• Log P: 1.6344
• Molar Refractivity: 33.0172 cm^3
• Polarizability: 13.743873 Å^3

PROPERTIES

Product Information

• Purity: 95+%