1-[6-chloro-2-(trifluoromethyl)pyridin-3-yl]ethan-1-one

• ChemBase ID: 814830
• Molecular Formular: C8H5ClF3NO
• Molecular Mass: 223.5796096
• Monoisotopic Mass: 223.00117613
• SMILES: C(=O)(C)c1c(nc(cc1)Cl)C(F)(F)F
• Canonical SMILES: CC(=O)c1ccc(nc1C(F)(F)F)Cl
• InChI: InChI=1S/C8H5ClF3NO/c1-4(14)5-2-3-6(9)13-7(5)8(10,11)12/h2-3H,1H3
• InChIKey: NWFSQXLCYHFGKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-chloro-2-(trifluoromethyl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[6-chloro-2-(trifluoromethyl)pyridin-3-yl]ethanone
• Synonyms: 1-(6-chloro-2-(trifluoromethyl)pyridin-3-yl)ethanone

Database IDs

• CAS Number: 1060810-87-8

CALCULATED PROPERTIES

• Acid pKa: 15.029726
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4011416
• LogD (pH = 7.4): 2.4011416
• Log P: 2.4011416
• Molar Refractivity: 45.7717 cm^3
• Polarizability: 16.537302 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%