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

• ChemBase ID: 99424
• Molecular Formular: C6H5BF3NO2
• Molecular Mass: 190.9156096
• Monoisotopic Mass: 191.03654347
• SMILES: n1c(c(ccc1)B(O)O)C(F)(F)F
• Canonical SMILES: OB(c1cccnc1C(F)(F)F)O
• InChI: InChI=1S/C6H5BF3NO2/c8-6(9,10)5-4(7(12)13)2-1-3-11-5/h1-3,12-13H
• InChIKey: RWKHOCBPUSCGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 947533-39-3
• MDL Number: MFCD09271791
• PubChem SID: 162085692
• PubChem CID: 44717660

CALCULATED PROPERTIES

• Acid pKa: 8.015879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6084826
• LogD (pH = 7.4): 1.5160389
• Log P: 1.6098
• Molar Refractivity: 34.0483 cm^3
• Polarizability: 14.024759 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%