2-(4-chlorophenyl)-1-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 804761
• Molecular Formular: C13H10ClNO
• Molecular Mass: 231.6776
• Monoisotopic Mass: 231.04509163
• SMILES: C(=O)(Cc1ccc(cc1)Cl)c1cnccc1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)c1cccnc1
• InChI: InChI=1S/C13H10ClNO/c14-12-5-3-10(4-6-12)8-13(16)11-2-1-7-15-9-11/h1-7,9H,8H2
• InChIKey: DETWQKBBKMMNHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-1-(pyridin-3-yl)ethanone
• Synonyms: 2-(4-CHLOROPHENYL)-1-(3-PYRIDINYL)-ETHANONE

Database IDs

• CAS Number: 31251-54-4

CALCULATED PROPERTIES

• Acid pKa: 13.462974
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.744074
• LogD (pH = 7.4): 2.7515092
• Log P: 2.7516055
• Molar Refractivity: 63.8306 cm^3
• Polarizability: 24.616978 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%