1-(4-chloropyridin-2-yl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 797065
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: C(C(F)(F)F)(O)c1nccc(c1)Cl
• Canonical SMILES: OC(C(F)(F)F)c1nccc(c1)Cl
• InChI: InChI=1S/C7H5ClF3NO/c8-4-1-2-12-5(3-4)6(13)7(9,10)11/h1-3,6,13H
• InChIKey: LUUGGAPKHUEXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloropyridin-2-yl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(4-chloropyridin-2-yl)-2,2,2-trifluoroethanol
• Synonyms: 1-(4-Chloropyridin-2-yl)-2,2,2-trifluoroethanol

Database IDs

• CAS Number: 1346809-57-1

CALCULATED PROPERTIES

• Acid pKa: 10.028097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8383936
• LogD (pH = 7.4): 1.8397412
• Log P: 1.8407927
• Molar Refractivity: 40.195 cm^3
• Polarizability: 15.249985 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%