2-chloroquinoline-6-carbonitrile

• ChemBase ID: 241939
• Molecular Formular: C10H5ClN2
• Molecular Mass: 188.6131
• Monoisotopic Mass: 188.01412585
• SMILES: n1c2c(cc(C#N)cc2)ccc1Cl
• Canonical SMILES: N#Cc1ccc2c(c1)ccc(n2)Cl
• InChI: InChI=1S/C10H5ClN2/c11-10-4-2-8-5-7(6-12)1-3-9(8)13-10/h1-5H
• InChIKey: FQQBAJVDVDHSSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroquinoline-6-carbonitrile
• IUPAC Traditional name: 2-chloroquinoline-6-carbonitrile
• Synonyms: 2-chloroquinoline-6-carbonitrile

Database IDs

• CAS Number: 78060-54-5
• MDL Number: MFCD09038087
• PubChem SID: 164297849
• PubChem CID: 11252468

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8112159
• LogD (pH = 7.4): 2.8112185
• Log P: 2.8112185
• Molar Refractivity: 51.567 cm^3
• Polarizability: 20.70544 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 2.351

Product Information

• Purity: 95%; 98%