2-(2,2,2-trifluoroethoxy)pyridine

• ChemBase ID: 814471
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: n1c(cccc1)OCC(F)(F)F
• Canonical SMILES: FC(COc1ccccn1)(F)F
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)5-12-6-3-1-2-4-11-6/h1-4H,5H2
• InChIKey: SAVHBHBJVVELRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethoxy)pyridine
• IUPAC Traditional name: 2-(2,2,2-trifluoroethoxy)pyridine
• Synonyms: 2-(2,2,2-trifluoroethoxy)pyridine

Database IDs

• CAS Number: 113674-88-7

CALCULATED PROPERTIES

• Acid pKa: 19.82552
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1465611
• LogD (pH = 7.4): 2.1474447
• Log P: 2.147456
• Molar Refractivity: 36.1279 cm^3
• Polarizability: 13.292102 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%