2,5,8-trichloroquinoline

• ChemBase ID: 247066
• Molecular Formular: C9H4Cl3N
• Molecular Mass: 232.49376
• Monoisotopic Mass: 230.94093217
• SMILES: c12c(ccc(n1)Cl)c(ccc2Cl)Cl
• Canonical SMILES: Clc1ccc2c(n1)c(Cl)ccc2Cl
• InChI: InChI=1S/C9H4Cl3N/c10-6-2-3-7(11)9-5(6)1-4-8(12)13-9/h1-4H
• InChIKey: YVWFFKZWXRICFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,8-trichloroquinoline
• IUPAC Traditional name: 2,5,8-trichloroquinoline
• Synonyms: 2,5,8-trichloroquinoline

Database IDs

• MDL Number: MFCD19678386
• PubChem SID: 164302976
• PubChem CID: 64208255

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.163212
• LogD (pH = 7.4): 4.163212
• Log P: 4.163212
• Molar Refractivity: 55.455 cm^3
• Polarizability: 22.644855 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 4.282

Product Information

• Purity: 95%