1-(4-chlorophenyl)-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase ID: 804762
• Molecular Formular: C13H8ClNO2
• Molecular Mass: 245.66112
• Monoisotopic Mass: 245.02435618
• SMILES: C(=O)(C(=O)c1cnccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C13H8ClNO2/c14-11-5-3-9(4-6-11)12(16)13(17)10-2-1-7-15-8-10/h1-8H
• InChIKey: KFTBZNWJUOAKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-(pyridin-3-yl)ethane-1,2-dione
• Synonyms: 1-(4-CHLOROPHENYL)-2-(PYRIDIN-3-YL)ETHANE-1,2-DIONE

Database IDs

• CAS Number: 40061-27-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.627238
• LogD (pH = 7.4): 2.6310499
• Log P: 2.6310987
• Molar Refractivity: 64.7207 cm^3
• Polarizability: 24.687191 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%