4-chloro-8-methoxy-2-(trichloromethyl)quinoline

• ChemBase ID: 812459
• Molecular Formular: C11H7Cl4NO
• Molecular Mass: 310.99138
• Monoisotopic Mass: 308.92817457
• SMILES: c1c(c2c(cc1)c(cc(n2)C(Cl)(Cl)Cl)Cl)OC
• Canonical SMILES: COc1cccc2c1nc(cc2Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C11H7Cl4NO/c1-17-8-4-2-3-6-7(12)5-9(11(13,14)15)16-10(6)8/h2-5H,1H3
• InChIKey: XKHXOMGCCATVIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-methoxy-2-(trichloromethyl)quinoline
• IUPAC Traditional name: 4-chloro-8-methoxy-2-(trichloromethyl)quinoline
• Synonyms: 4-CHLORO-8-METHOXY-2-TRICHLOROMETHYL-QUINOLINE

Database IDs

• CAS Number: 93599-98-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.461032
• LogD (pH = 7.4): 4.4610324
• Log P: 4.4610324
• Molar Refractivity: 71.3534 cm^3
• Polarizability: 28.754637 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%