4,7,8-trichloroquinoline

• ChemBase ID: 805166
• Molecular Formular: C9H4Cl3N
• Molecular Mass: 232.49376
• Monoisotopic Mass: 230.94093217
• SMILES: c1(c(c2c(cc1)c(ccn2)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1Cl)nccc2Cl
• InChI: InChI=1S/C9H4Cl3N/c10-6-3-4-13-9-5(6)1-2-7(11)8(9)12/h1-4H
• InChIKey: FSCPDTYVUKZTGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,8-trichloroquinoline
• IUPAC Traditional name: 4,7,8-trichloroquinoline
• Synonyms: 4,7,8-TRICHLOROQUINOLINE

Database IDs

• CAS Number: 17999-80-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9430127
• LogD (pH = 7.4): 3.9430342
• Log P: 3.9430344
• Molar Refractivity: 54.3937 cm^3
• Polarizability: 22.618399 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%