[4-(trifluoromethyl)pyridin-3-yl]boronic acid

• ChemBase ID: 807240
• Molecular Formular: C6H5BF3NO2
• Molecular Mass: 190.9156096
• Monoisotopic Mass: 191.03654347
• SMILES: B(O)(O)c1cnccc1C(F)(F)F
• Canonical SMILES: OB(c1cnccc1C(F)(F)F)O
• InChI: InChI=1S/C6H5BF3NO2/c8-6(9,10)4-1-2-11-3-5(4)7(12)13/h1-3,12-13H
• InChIKey: GPOLKFXETWUREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 4-(trifluoromethyl)pyridin-3-ylboronic acid
• Synonyms: 4-(TRIFLUOROMETHYL)PYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 1072952-32-9

CALCULATED PROPERTIES

• Acid pKa: 8.030375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2041967
• LogD (pH = 7.4): 1.1196135
• Log P: 1.2107
• Molar Refractivity: 34.4203 cm^3
• Polarizability: 14.020987 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%