(2,6-difluoro-4-hydroxyphenyl)boronic acid

• ChemBase ID: 32611
• Molecular Formular: C6H5BF2O3
• Molecular Mass: 173.9099064
• Monoisotopic Mass: 174.02998086
• SMILES: c1(c(cc(cc1F)O)F)B(O)O
• Canonical SMILES: Oc1cc(F)c(c(c1)F)B(O)O
• InChI: InChI=1S/C6H5BF2O3/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2,10-12H
• InChIKey: JPAMLWIQHDPWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-difluoro-4-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 2,6-difluoro-4-hydroxyphenylboronic acid
• Synonyms: 2,6-Difluoro-4-hydroxyphenylboronic acid; 4-Borono-3,5-difluorophenol; 2,6-Difluoro-4-hydroxybenzeneboronic acid

Database IDs

• CAS Number: 957065-87-1
• MDL Number: MFCD09878344
• PubChem SID: 160995918
• PubChem CID: 45933620

CALCULATED PROPERTIES

• Acid pKa: 6.979724
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6202557
• LogD (pH = 7.4): 1.0250589
• Log P: 1.6344
• Molar Refractivity: 33.0172 cm^3
• Polarizability: 13.747139 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
• TSCA Listed: false

Product Information

• Purity: 95%