(2-bromo-3,4,5,6-tetrafluorophenyl)boronic acid

• ChemBase ID: 811888
• Molecular Formular: C6H2BBrF4O2
• Molecular Mass: 272.7874928
• Monoisotopic Mass: 271.92673458
• SMILES: B(O)(O)c1c(c(c(c(c1F)F)F)F)Br
• Canonical SMILES: OB(c1c(F)c(F)c(c(c1Br)F)F)O
• InChI: InChI=1S/C6H2BBrF4O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h13-14H
• InChIKey: SNFARXZQGCXAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-3,4,5,6-tetrafluorophenyl)boronic acid
• IUPAC Traditional name: 2-bromo-3,4,5,6-tetrafluorophenylboronic acid
• Synonyms: 2-BROMO-3,4,5,6-TETRAFLUOROPHENYLBORONIC ACID

Database IDs

• CAS Number: 849062-35-7

CALCULATED PROPERTIES

• Acid pKa: 7.7045894
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9869115
• LogD (pH = 7.4): 2.8152049
• Log P: 2.9896
• Molar Refractivity: 39.0919 cm^3
• Polarizability: 16.135418 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%