1-(2-chlorophenyl)-2-(pyridin-4-yl)ethan-1-one

• ChemBase ID: 812871
• Molecular Formular: C13H10ClNO
• Molecular Mass: 231.6776
• Monoisotopic Mass: 231.04509163
• SMILES: C(=O)(Cc1ccncc1)c1c(cccc1)Cl
• Canonical SMILES: O=C(c1ccccc1Cl)Cc1ccncc1
• InChI: InChI=1S/C13H10ClNO/c14-12-4-2-1-3-11(12)13(16)9-10-5-7-15-8-6-10/h1-8H,9H2
• InChIKey: BMSUUDSMTHMTQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-2-(pyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-2-(pyridin-4-yl)ethanone
• Synonyms: 1-(2-CHLORO-PHENYL)-2-PYRIDIN-4-YL-ETHANONE

Database IDs

• CAS Number: 216076-11-8

CALCULATED PROPERTIES

• Acid pKa: 12.541898
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.637802
• LogD (pH = 7.4): 2.7497282
• Log P: 2.7516055
• Molar Refractivity: 63.8306 cm^3
• Polarizability: 24.631659 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%