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

• ChemBase ID: 63758
• Molecular Formular: C6H5BF3NO2
• Molecular Mass: 190.9156096
• Monoisotopic Mass: 191.03654347
• SMILES: c1cc(cnc1C(F)(F)F)B(O)O
• Canonical SMILES: OB(c1ccc(nc1)C(F)(F)F)O
• InChI: InChI=1S/C6H5BF3NO2/c8-6(9,10)5-2-1-4(3-11-5)7(12)13/h1-3,12-13H
• InChIKey: BNTIPMNMTIAWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(trifluoromethyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 6-(trifluoromethyl)pyridin-3-ylboronic acid
• Synonyms: 2-(Trifluoromethyl)pyridin-5-ylboronic acid; 2-(Trifluoromethyl)pyridine-5-boronic acid; 6-(Trifluoromethyl)pyridine-3-boronic acid

Database IDs

• CAS Number: 868662-36-6
• MDL Number: MFCD07375381
• PubChem SID: 162029497
• PubChem CID: 25134278

CALCULATED PROPERTIES

• Acid pKa: 8.352108
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6091912
• LogD (pH = 7.4): 1.5640627
• Log P: 1.6098
• Molar Refractivity: 34.0483 cm^3
• Polarizability: 14.023651 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 96%