(4-chloro-2,6-difluorophenyl)boronic acid

• ChemBase ID: 813280
• Molecular Formular: C6H4BClF2O2
• Molecular Mass: 192.3555664
• Monoisotopic Mass: 191.99609389
• SMILES: B(O)(O)c1c(cc(cc1F)Cl)F
• Canonical SMILES: OB(c1c(F)cc(cc1F)Cl)O
• InChI: InChI=1S/C6H4BClF2O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,11-12H
• InChIKey: HJOWOCFSNXZHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2,6-difluorophenyl)boronic acid
• IUPAC Traditional name: 4-chloro-2,6-difluorophenylboronic acid
• Synonyms: 4-CHLORO-2,6-DIFLUOROPHENYLBORONIC ACID

Database IDs

• CAS Number: 925911-61-1

CALCULATED PROPERTIES

• Acid pKa: 7.6673875
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.433872
• LogD (pH = 7.4): 2.2496436
• Log P: 2.4368
• Molar Refractivity: 35.8411 cm^3
• Polarizability: 15.042269 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%