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

• ChemBase ID: 245719
• Molecular Formular: C13H10ClNO
• Molecular Mass: 231.6776
• Monoisotopic Mass: 231.04509163
• SMILES: C(=O)(c1ncccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)c1ccccn1
• InChI: InChI=1S/C13H10ClNO/c14-11-6-4-10(5-7-11)9-13(16)12-3-1-2-8-15-12/h1-8H,9H2
• InChIKey: JNWOQRGYQGWRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12153262
• PubChem SID: 164301629
• PubChem CID: 15365706

CALCULATED PROPERTIES

• Acid pKa: 12.913506
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1368566
• LogD (pH = 7.4): 3.1374466
• Log P: 3.1374557
• Molar Refractivity: 63.4586 cm^3
• Polarizability: 24.621899 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 3.361

Product Information

• Purity: 95%