[5-(trifluoromethyl)pyridin-2-yl]boronic acid

• ChemBase ID: 811388
• Molecular Formular: C6H5BF3NO2
• Molecular Mass: 190.9156096
• Monoisotopic Mass: 191.03654347
• SMILES: B(O)(O)c1ncc(cc1)C(F)(F)F
• Canonical SMILES: OB(c1ccc(cn1)C(F)(F)F)O
• InChI: InChI=1S/C6H5BF3NO2/c8-6(9,10)4-1-2-5(7(12)13)11-3-4/h1-3,12-13H
• InChIKey: QGHRRKVXTZBZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)pyridin-2-yl]boronic acid
• IUPAC Traditional name: 5-(trifluoromethyl)pyridin-2-ylboronic acid
• Synonyms: 5-(TRIFLUOROMETHYL)PYRIDINE-2-BORONIC ACID

Database IDs

• CAS Number: 1162257-58-0

CALCULATED PROPERTIES

• Acid pKa: 7.985365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9078767
• LogD (pH = 7.4): 1.8094436
• Log P: 1.9093
• Molar Refractivity: 34.7338 cm^3
• Polarizability: 14.02437 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%