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

• ChemBase ID: 291286
• Molecular Formular: C7H7BF3NO3
• Molecular Mass: 220.9415896
• Monoisotopic Mass: 221.04710815
• SMILES: FC(F)(F)COc1ncccc1B(O)O
• Canonical SMILES: OB(c1cccnc1OCC(F)(F)F)O
• InChI: InChI=1S/C7H7BF3NO3/c9-7(10,11)4-15-6-5(8(13)14)2-1-3-12-6/h1-3,13-14H,4H2
• InChIKey: IEXZQXIMOMPBOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1218790-79-4
• MDL Number: MFCD07374887
• PubChem SID: 180676817
• PubChem CID: 53216590

CALCULATED PROPERTIES

• Acid pKa: 8.052631
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7475067
• LogD (pH = 7.4): 1.6619331
• Log P: 1.7488
• Molar Refractivity: 40.6734 cm^3
• Polarizability: 16.599901 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%