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

• ChemBase ID: 814832
• Molecular Formular: C8H5ClF3NO
• Molecular Mass: 223.5796096
• Monoisotopic Mass: 223.00117613
• SMILES: C(=O)(C)c1cc(nc(c1)C(F)(F)F)Cl
• Canonical SMILES: Clc1cc(cc(n1)C(F)(F)F)C(=O)C
• InChI: InChI=1S/C8H5ClF3NO/c1-4(14)5-2-6(8(10,11)12)13-7(9)3-5/h2-3H,1H3
• InChIKey: LXJOBCVOPIXNJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060810-89-0

CALCULATED PROPERTIES

• Acid pKa: 15.534989
• 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: 16.53553 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%