3-[2-(3-chlorophenyl)ethyl]pyridine

• ChemBase ID: 164488
• Molecular Formular: C13H12ClN
• Molecular Mass: 217.69408
• Monoisotopic Mass: 217.06582707
• SMILES: c1cncc(c1)CCc1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)CCc1cccnc1
• InChI: InChI=1S/C13H12ClN/c14-13-5-1-3-11(9-13)6-7-12-4-2-8-15-10-12/h1-5,8-10H,6-7H2
• InChIKey: CJWNRACOMOLTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-chlorophenyl)ethyl]pyridine
• IUPAC Traditional name: 3-[2-(3-chlorophenyl)ethyl]pyridine
• Synonyms: 3-[2-(3-Chlorophenyl)ethyl]pyridine; 3-(m-Chlorophenethyl)pyridine; 3-(3-Chlorophenylethyl)pyridine

Database IDs

• CAS Number: 31251-59-9
• PubChem SID: 162258623
• PubChem CID: 20148814

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6202204
• LogD (pH = 7.4): 3.8906195
• Log P: 3.8959808
• Molar Refractivity: 63.0441 cm^3
• Polarizability: 24.418823 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Oil