4-chloro-8-ethoxyquinoline-3-carbonitrile

• ChemBase ID: 261029
• Molecular Formular: C12H9ClN2O
• Molecular Mass: 232.66566
• Monoisotopic Mass: 232.0403406
• SMILES: c12c(ncc(c1Cl)C#N)c(OCC)ccc2
• Canonical SMILES: CCOc1cccc2c1ncc(c2Cl)C#N
• InChI: InChI=1S/C12H9ClN2O/c1-2-16-10-5-3-4-9-11(13)8(6-14)7-15-12(9)10/h3-5,7H,2H2,1H3
• InChIKey: JNPSZYCMCVGDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09947275
• PubChem SID: 164316939
• PubChem CID: 24707715

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.790178
• LogD (pH = 7.4): 2.790178
• Log P: 2.790178
• Molar Refractivity: 61.7175 cm^3
• Polarizability: 25.026793 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.001

Product Information

• Purity: 95%