2-chloro-4-methyl-6-(trifluoromethoxy)quinoline

• ChemBase ID: 804508
• Molecular Formular: C11H7ClF3NO
• Molecular Mass: 261.6275896
• Monoisotopic Mass: 261.01682619
• SMILES: c1cc2c(cc1OC(F)(F)F)c(cc(n2)Cl)C
• Canonical SMILES: Clc1cc(C)c2c(n1)ccc(c2)OC(F)(F)F
• InChI: InChI=1S/C11H7ClF3NO/c1-6-4-10(12)16-9-3-2-7(5-8(6)9)17-11(13,14)15/h2-5H,1H3
• InChIKey: MPWXLAOHEUIFSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-6-(trifluoromethoxy)quinoline
• IUPAC Traditional name: 2-chloro-4-methyl-6-(trifluoromethoxy)quinoline
• Synonyms: 2-CHLORO-4-METHYL-6-(TRIFLUOROMETHOXY)QUINOLINE

Database IDs

• CAS Number: 952434-91-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8996267
• LogD (pH = 7.4): 4.899655
• Log P: 4.8996553
• Molar Refractivity: 53.9569 cm^3
• Polarizability: 22.437702 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%