4-chloroquinoline-3-carbonitrile

• ChemBase ID: 259891
• Molecular Formular: C10H5ClN2
• Molecular Mass: 188.6131
• Monoisotopic Mass: 188.01412585
• SMILES: c1(c(C#N)cnc2c1cccc2)Cl
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cccc2
• InChI: InChI=1S/C10H5ClN2/c11-10-7(5-12)6-13-9-4-2-1-3-8(9)10/h1-4,6H
• InChIKey: HCXMIOZRXOIQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloroquinoline-3-carbonitrile
• IUPAC Traditional name: 4-chloroquinoline-3-carbonitrile
• Synonyms: 4-chloroquinoline-3-carbonitrile; 4-Chloro-quinoline-3-carbonitrile

Database IDs

• CAS Number: 69875-49-6
• MDL Number: MFCD03093327
• PubChem SID: 164315801
• PubChem CID: 12467379

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5910401
• LogD (pH = 7.4): 2.5910413
• Log P: 2.5910413
• Molar Refractivity: 50.5057 cm^3
• Polarizability: 20.672861 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 2.269

Product Information

• Purity: 95%; 97%