4,6,7-trichloroquinoline

• ChemBase ID: 806368
• Molecular Formular: C9H4Cl3N
• Molecular Mass: 232.49376
• Monoisotopic Mass: 230.94093217
• SMILES: c1(cc2c(cc1Cl)c(ccn2)Cl)Cl
• Canonical SMILES: Clc1cc2c(Cl)ccnc2cc1Cl
• InChI: InChI=1S/C9H4Cl3N/c10-6-1-2-13-9-4-8(12)7(11)3-5(6)9/h1-4H
• InChIKey: KGNQNRPJCCCDPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,7-trichloroquinoline
• IUPAC Traditional name: 4,6,7-trichloroquinoline
• Synonyms: 4-CHLORO-6,7-DICHLOROQUINOLINE

Database IDs

• CAS Number: 855763-18-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9429386
• LogD (pH = 7.4): 3.9430332
• Log P: 3.9430344
• Molar Refractivity: 54.3937 cm^3
• Polarizability: 22.5956 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%