2,4,7-trichloroquinoline

• ChemBase ID: 290007
• Molecular Formular: C9H4Cl3N
• Molecular Mass: 232.49376
• Monoisotopic Mass: 230.94093217
• SMILES: Clc1ccc2c(Cl)cc(Cl)nc2c1
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2Cl)Cl
• InChI: InChI=1S/C9H4Cl3N/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4H
• InChIKey: NIESTINBJGQKPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,7-trichloroquinoline
• IUPAC Traditional name: 2,4,7-trichloroquinoline
• Synonyms: 2,4,7-Trichloroquinoline

Database IDs

• CAS Number: 1677-49-2
• PubChem SID: 180675538
• PubChem CID: 280105

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: 22.62976 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%