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

• ChemBase ID: 802023
• Molecular Formular: C7H5BF2O3
• Molecular Mass: 185.9206064
• Monoisotopic Mass: 186.02998086
• SMILES: B(O)(O)c1c(cc(cc1F)C=O)F
• Canonical SMILES: O=Cc1cc(F)c(c(c1)F)B(O)O
• InChI: InChI=1S/C7H5BF2O3/c9-5-1-4(3-11)2-6(10)7(5)8(12)13/h1-3,12-13H
• InChIKey: NQBHBNIZBDDDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-difluoro-4-formylphenyl)boronic acid
• IUPAC Traditional name: 2,6-difluoro-4-formylphenylboronic acid
• Synonyms: (2,6-DIFLUORO-4-FORMYLPHENYL)BORONIC ACID

Database IDs

• CAS Number: 871125-93-8

CALCULATED PROPERTIES

• Acid pKa: 7.543534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.59041
• LogD (pH = 7.4): 1.3594058
• Log P: 1.5943
• Molar Refractivity: 37.6203 cm^3
• Polarizability: 15.012173 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%