4-chloro-8-ethylquinoline-3-carbonitrile

• ChemBase ID: 258056
• Molecular Formular: C12H9ClN2
• Molecular Mass: 216.66626
• Monoisotopic Mass: 216.04542598
• SMILES: c12c(ncc(c1Cl)C#N)c(ccc2)CC
• Canonical SMILES: CCc1cccc2c1ncc(c2Cl)C#N
• InChI: InChI=1S/C12H9ClN2/c1-2-8-4-3-5-10-11(13)9(6-14)7-15-12(8)10/h3-5,7H,2H2,1H3
• InChIKey: VYFYYUFSVOJJMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-ethylquinoline-3-carbonitrile
• IUPAC Traditional name: 4-chloro-8-ethylquinoline-3-carbonitrile
• Synonyms: 4-chloro-8-ethylquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09941066
• PubChem SID: 164313966
• PubChem CID: 24701946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.54903
• LogD (pH = 7.4): 3.5490313
• Log P: 3.5490315
• Molar Refractivity: 60.1479 cm^3
• Polarizability: 24.281897 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 3.297

Product Information

• Purity: 95%