4,6,8-trichloroquinoline

• ChemBase ID: 806366
• Molecular Formular: C9H4Cl3N
• Molecular Mass: 232.49376
• Monoisotopic Mass: 230.94093217
• SMILES: c1c(c2c(cc1Cl)c(ccn2)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)c(Cl)ccn2
• InChI: InChI=1S/C9H4Cl3N/c10-5-3-6-7(11)1-2-13-9(6)8(12)4-5/h1-4H
• InChIKey: GPQJXRMSGNYOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,8-trichloroquinoline
• IUPAC Traditional name: 4,6,8-trichloroquinoline
• Synonyms: 4,6,8-TRICHLOROQUINOLINE

Database IDs

• CAS Number: 855763-15-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9430225
• LogD (pH = 7.4): 3.9430344
• Log P: 3.9430344
• Molar Refractivity: 54.3937 cm^3
• Polarizability: 22.588377 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%