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

• ChemBase ID: 164569
• Molecular Formular: C13H10ClNO
• Molecular Mass: 231.6776
• Monoisotopic Mass: 231.04509163
• SMILES: c1cncc(c1)C(=O)Cc1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)CC(=O)c1cccnc1
• InChI: InChI=1S/C13H10ClNO/c14-12-5-1-3-10(7-12)8-13(16)11-4-2-6-15-9-11/h1-7,9H,8H2
• InChIKey: YVCWMYMJVPJFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-1-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 2-(3-chlorophenyl)-1-(pyridin-3-yl)ethanone
• Synonyms: m-Chlorobenzyl 3-Pyridyl Ketone; 2-(3-Chlorophenyl)-1-(3-pyridinyl)-1-ethanone

Database IDs

• CAS Number: 31251-55-5
• PubChem SID: 162258704
• PubChem CID: 15365709

CALCULATED PROPERTIES

• Acid pKa: 13.065131
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.744074
• LogD (pH = 7.4): 2.7515087
• Log P: 2.7516055
• Molar Refractivity: 63.8306 cm^3
• Polarizability: 24.617472 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid

Product Information

• Purity: 98%