3-[2-(3-chlorophenyl)ethyl]pyridine-4-carbonitrile

• ChemBase ID: 165014
• Molecular Formular: C14H11ClN2
• Molecular Mass: 242.70354
• Monoisotopic Mass: 242.06107604
• SMILES: c1cncc(c1C#N)CCc1cc(ccc1)Cl
• Canonical SMILES: N#Cc1ccncc1CCc1cccc(c1)Cl
• InChI: InChI=1S/C14H11ClN2/c15-14-3-1-2-11(8-14)4-5-13-10-17-7-6-12(13)9-16/h1-3,6-8,10H,4-5H2
• InChIKey: RMUIEUSCEFWSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-chlorophenyl)ethyl]pyridine-4-carbonitrile
• IUPAC Traditional name: 3-[2-(3-chlorophenyl)ethyl]pyridine-4-carbonitrile
• Synonyms: 3-[2-(3-Chlorophenyl)ethyl]-4-pyridinecarbonitrile; 4-Cyano-3-(3-chlorophenylethyl)pyridine

Database IDs

• CAS Number: 1076199-88-6
• PubChem SID: 162259147
• PubChem CID: 29976488

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7520514
• LogD (pH = 7.4): 3.7520766
• Log P: 3.7520769
• Molar Refractivity: 68.7657 cm^3
• Polarizability: 26.243956 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 Yellow Solid
• Melting Point: 71-72°C