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

• ChemBase ID: 807168
• Molecular Formular: C6H5BF3NO3
• Molecular Mass: 206.9150096
• Monoisotopic Mass: 207.03145809
• SMILES: B(O)(O)c1cnc(cc1)OC(F)(F)F
• Canonical SMILES: OB(c1ccc(nc1)OC(F)(F)F)O
• InChI: InChI=1S/C6H5BF3NO3/c8-6(9,10)14-5-2-1-4(3-11-5)7(12)13/h1-3,12-13H
• InChIKey: UTNFOSHVMVOKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(trifluoromethoxy)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 6-(trifluoromethoxy)pyridin-3-ylboronic acid
• Synonyms: [6-(TRIFLUOROMETHOXY)PYRIDIN-3-YL]BORONIC ACID

Database IDs

• CAS Number: 1008140-70-2

CALCULATED PROPERTIES

• Acid pKa: 8.457179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7085178
• LogD (pH = 7.4): 2.6726942
• Log P: 2.709
• Molar Refractivity: 31.8304 cm^3
• Polarizability: 14.832844 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%