4-methyl-2-(trichloromethyl)quinoline

• ChemBase ID: 816058
• Molecular Formular: C11H8Cl3N
• Molecular Mass: 260.54692
• Monoisotopic Mass: 258.9722323
• SMILES: c1cc2c(cc1)c(cc(n2)C(Cl)(Cl)Cl)C
• Canonical SMILES: Cc1cc(nc2c1cccc2)C(Cl)(Cl)Cl
• InChI: InChI=1S/C11H8Cl3N/c1-7-6-10(11(12,13)14)15-9-5-3-2-4-8(7)9/h2-6H,1H3
• InChIKey: HSAATIIGFVXJKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(trichloromethyl)quinoline
• IUPAC Traditional name: 4-methyl-2-(trichloromethyl)quinoline
• Synonyms: 4-METHYL-2-TRICHLOROMETHYLQUINOLINE

Database IDs

• CAS Number: 203626-79-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.525667
• LogD (pH = 7.4): 4.52805
• Log P: 4.5280805
• Molar Refractivity: 65.1266 cm^3
• Polarizability: 26.035717 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%