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

• ChemBase ID: 165013
• Molecular Formular: C14H11ClN2
• Molecular Mass: 242.70354
• Monoisotopic Mass: 242.06107604
• SMILES: c1cnc(c(c1)CCc1cc(ccc1)Cl)C#N
• Canonical SMILES: N#Cc1ncccc1CCc1cccc(c1)Cl
• InChI: InChI=1S/C14H11ClN2/c15-13-5-1-3-11(9-13)6-7-12-4-2-8-17-14(12)10-16/h1-5,8-9H,6-7H2
• InChIKey: JPCGKKFEDUHGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile
• Synonyms: 3-[2-(3-Chlorophenyl)ethyl]-2-pyridinecarbonitrile; 3-[2-(3-Chlorophenyl)ethyl]-2-cyanopyridine; 3-(m-Chlorophenethyl)picolinonitrile; 2-Cyano-3-(3-chlorophenylethyl)pyridine

Database IDs

• CAS Number: 31255-57-9
• PubChem SID: 162259146
• PubChem CID: 4123225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1378903
• LogD (pH = 7.4): 4.1379266
• Log P: 4.137927
• Molar Refractivity: 68.3937 cm^3
• Polarizability: 26.250067 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Brown Solid
• Melting Point: 71-72°C

Safety Information

• Storage Condition: Refrigerator