(2,6-difluoro-3-hydroxyphenyl)boronic acid

• ChemBase ID: 32614
• Molecular Formular: C6H5BF2O3
• Molecular Mass: 173.9099064
• Monoisotopic Mass: 174.02998086
• SMILES: c1(c(ccc(c1F)O)F)B(O)O
• Canonical SMILES: OB(c1c(F)ccc(c1F)O)O
• InChI: InChI=1S/C6H5BF2O3/c8-3-1-2-4(10)6(9)5(3)7(11)12/h1-2,10-12H
• InChIKey: YTKYZCCDBZCCOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-difluoro-3-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 2,6-difluoro-3-hydroxyphenylboronic acid
• Synonyms: 2,6-Difluoro-5-hydroxyphenylboronic acid; 2,6-Difluoro-3-hydroxyphenylboronic acid; 2,6-Difluoro-3-hydroxybenzeneboronic acid

Database IDs

• CAS Number: 957065-86-0
• MDL Number: MFCD09878345
• PubChem SID: 160995921
• PubChem CID: 44558121

CALCULATED PROPERTIES

• Acid pKa: 7.3581367
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6284323
• LogD (pH = 7.4): 1.2734406
• Log P: 1.6344
• Molar Refractivity: 33.0172 cm^3
• Polarizability: 13.7478485 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%