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

• ChemBase ID: 812722
• Molecular Formular: C13H10ClNO
• Molecular Mass: 231.6776
• Monoisotopic Mass: 231.04509163
• SMILES: C(=O)(Cc1ccncc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)Cc1ccncc1
• InChI: InChI=1S/C13H10ClNO/c14-12-3-1-11(2-4-12)13(16)9-10-5-7-15-8-6-10/h1-8H,9H2
• InChIKey: ACXBUZADCUPLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58158-45-5

CALCULATED PROPERTIES

• Acid pKa: 13.2466755
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.637912
• LogD (pH = 7.4): 2.7498784
• Log P: 2.7516055
• Molar Refractivity: 63.8306 cm^3
• Polarizability: 24.619404 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%