1-(2,4-dichlorophenyl)-2-(pyridin-4-yl)ethan-1-one

• ChemBase ID: 812875
• Molecular Formular: C13H9Cl2NO
• Molecular Mass: 266.12266
• Monoisotopic Mass: 265.00611927
• SMILES: C(=O)(Cc1ccncc1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)Cc1ccncc1
• InChI: InChI=1S/C13H9Cl2NO/c14-10-1-2-11(12(15)8-10)13(17)7-9-3-5-16-6-4-9/h1-6,8H,7H2
• InChIKey: UOLLDNPAYLFFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 252955-08-1

CALCULATED PROPERTIES

• Acid pKa: 12.406729
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2417965
• LogD (pH = 7.4): 3.3537045
• Log P: 3.3556502
• Molar Refractivity: 68.6354 cm^3
• Polarizability: 26.5254 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%