1-[4-chloro-6-(trifluoromethyl)pyridin-2-yl]ethan-1-one

• ChemBase ID: 814831
• Molecular Formular: C8H5ClF3NO
• Molecular Mass: 223.5796096
• Monoisotopic Mass: 223.00117613
• SMILES: C(=O)(C)c1nc(cc(c1)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(nc(c1)C(F)(F)F)C(=O)C
• InChI: InChI=1S/C8H5ClF3NO/c1-4(14)6-2-5(9)3-7(13-6)8(10,11)12/h2-3H,1H3
• InChIKey: VELQCXKXAHNEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro-6-(trifluoromethyl)pyridin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-chloro-6-(trifluoromethyl)pyridin-2-yl]ethanone
• Synonyms: 1-(4-chloro-6-(trifluoromethyl)pyridin-2-yl)ethanone

Database IDs

• CAS Number: 1060810-88-9

CALCULATED PROPERTIES

• Acid pKa: 14.716657
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5668147
• LogD (pH = 7.4): 2.5668147
• Log P: 2.5668147
• Molar Refractivity: 44.3384 cm^3
• Polarizability: 16.4891 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%