[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]boronic acid

• ChemBase ID: 293062
• Molecular Formular: C7H7BF3NO3
• Molecular Mass: 220.9415896
• Monoisotopic Mass: 221.04710815
• SMILES: FC(F)(F)COc1ccc(B(O)O)cn1
• Canonical SMILES: OB(c1ccc(nc1)OCC(F)(F)F)O
• InChI: InChI=1S/C7H7BF3NO3/c9-7(10,11)4-15-6-2-1-5(3-12-6)8(13)14/h1-3,13-14H,4H2
• InChIKey: OGBJEQPXZICXNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(2,2,2-trifluoroethoxy)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 6-(2,2,2-trifluoroethoxy)pyridin-3-ylboronic acid
• Synonyms: [6-(2,2,2-TRIFLUOROETHOXY)PYRIDIN-3-YL]BORONIC ACID; (6-(2,2,2-Trifluoroethoxy)-3-pyridinyl)boronic acid

Database IDs

• CAS Number: 196083-20-2
• MDL Number: MFCD07374889
• PubChem SID: 180678593
• PubChem CID: 53427667

CALCULATED PROPERTIES

• Acid pKa: 8.520348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7483335
• LogD (pH = 7.4): 1.7172346
• Log P: 1.7488
• Molar Refractivity: 40.6734 cm^3
• Polarizability: 16.598036 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%