4,5,7-trichloroquinoline

• ChemBase ID: 806320
• Molecular Formular: C9H4Cl3N
• Molecular Mass: 232.49376
• Monoisotopic Mass: 230.94093217
• SMILES: c1(cc2c(c(c1)Cl)c(ccn2)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)nccc2Cl
• InChI: InChI=1S/C9H4Cl3N/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4H
• InChIKey: WWFMSYKATMDLJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,7-trichloroquinoline
• IUPAC Traditional name: 4,5,7-trichloroquinoline
• Synonyms: 4,5,7-TRICHLOROQUINOLINE

Database IDs

• CAS Number: 23834-01-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.942896
• LogD (pH = 7.4): 3.9430327
• Log P: 3.9430344
• Molar Refractivity: 54.3937 cm^3
• Polarizability: 22.58625 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%