2,3,4-trichloroquinoline

• ChemBase ID: 79703
• Molecular Formular: C9H4Cl3N
• Molecular Mass: 232.49376
• Monoisotopic Mass: 230.94093217
• SMILES: n1c(c(c(c2ccccc12)Cl)Cl)Cl
• Canonical SMILES: Clc1c(Cl)nc2c(c1Cl)cccc2
• InChI: InChI=1S/C9H4Cl3N/c10-7-5-3-1-2-4-6(5)13-9(12)8(7)11/h1-4H
• InChIKey: OVAXVANZWJUQBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trichloroquinoline
• IUPAC Traditional name: 2,3,4-trichloroquinoline
• Synonyms: 2,3,4-trichloroquinoline

Database IDs

• MDL Number: MFCD00209478
• PubChem SID: 162044466
• PubChem CID: 615831

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: 22.698648 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true