[3,5-difluoro-4-(hydroxymethyl)phenyl]boronic acid

• ChemBase ID: 813282
• Molecular Formular: C7H7BF2O3
• Molecular Mass: 187.9364864
• Monoisotopic Mass: 188.04563092
• SMILES: B(O)(O)c1cc(c(c(c1)F)CO)F
• Canonical SMILES: OCc1c(F)cc(cc1F)B(O)O
• InChI: InChI=1S/C7H7BF2O3/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-2,11-13H,3H2
• InChIKey: ZAVFFEDOMNZWQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-difluoro-4-(hydroxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 3,5-difluoro-4-(hydroxymethyl)phenylboronic acid
• Synonyms: 3,5-DIFLUORO-4-(HYDROXYMETHYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 1072952-06-7

CALCULATED PROPERTIES

• Acid pKa: 8.416895
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0829773
• LogD (pH = 7.4): 1.0438219
• Log P: 1.0835
• Molar Refractivity: 37.8522 cm^3
• Polarizability: 15.545306 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%