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

• ChemBase ID: 816036
• Molecular Formular: C11H7Cl4N
• Molecular Mass: 294.99198
• Monoisotopic Mass: 292.93325995
• SMILES: c1c(c2c(cc1)c(cc(n2)C(Cl)(Cl)Cl)Cl)C
• Canonical SMILES: Cc1cccc2c1nc(cc2Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C11H7Cl4N/c1-6-3-2-4-7-8(12)5-9(11(13,14)15)16-10(6)7/h2-5H,1H3
• InChIKey: DIXDPMLPCIEUHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91991-86-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1320896
• LogD (pH = 7.4): 5.132125
• Log P: 5.132125
• Molar Refractivity: 69.9314 cm^3
• Polarizability: 27.956722 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%