2-chloro-4-(2,2,2-trifluoroethoxy)pyridine

• ChemBase ID: 293247
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: FC(F)(F)COc1cc(Cl)ncc1
• Canonical SMILES: Clc1nccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO/c8-6-3-5(1-2-12-6)13-4-7(9,10)11/h1-3H,4H2
• InChIKey: AEIHRRMIARXQBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(2,2,2-trifluoroethoxy)pyridine
• IUPAC Traditional name: 2-chloro-4-(2,2,2-trifluoroethoxy)pyridine
• Synonyms: 2-Chloro-4-(2,2,2-trifluoroethoxy)pyridine; 2-CHLORO-4-(2,2,2-TRIFLUORO-ETHOXY)-PYRIDINE

Database IDs

• CAS Number: 885277-01-0
• MDL Number: MFCD06738668
• PubChem SID: 180678778
• PubChem CID: 51358479

CALCULATED PROPERTIES

• Acid pKa: 19.858707
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3767989
• LogD (pH = 7.4): 2.377215
• Log P: 2.3772202
• Molar Refractivity: 41.6805 cm^3
• Polarizability: 15.352982 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%