4-chloroquinoline-6-carbonitrile

• ChemBase ID: 52819
• Molecular Formular: C10H5ClN2
• Molecular Mass: 188.6131
• Monoisotopic Mass: 188.01412585
• SMILES: c1(ccc2c(c1)c(ccn2)Cl)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)c(Cl)ccn2
• InChI: InChI=1S/C10H5ClN2/c11-9-3-4-13-10-2-1-7(6-12)5-8(9)10/h1-5H
• InChIKey: FLRGXIDFVYOCLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloroquinoline-6-carbonitrile
• IUPAC Traditional name: 4-chloroquinoline-6-carbonitrile
• Synonyms: 4-Chloroquinoline-6-carbonitrile

Database IDs

• CAS Number: 219763-83-4
• MDL Number: MFCD08063204
• PubChem SID: 162057582
• PubChem CID: 20493581

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.589048
• LogD (pH = 7.4): 2.5910163
• Log P: 2.5910413
• Molar Refractivity: 50.5057 cm^3
• Polarizability: 20.653444 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%