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

• ChemBase ID: 94537
• Molecular Formular: C11H7ClF3N
• Molecular Mass: 245.6281896
• Monoisotopic Mass: 245.02191157
• SMILES: n1c(cc(c2c1ccc(c2)C)Cl)C(F)(F)F
• Canonical SMILES: Cc1ccc2c(c1)c(Cl)cc(n2)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3N/c1-6-2-3-9-7(4-6)8(12)5-10(16-9)11(13,14)15/h2-5H,1H3
• InChIKey: ZLSXNETUGWRDSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-6-methyl-2-(trifluoromethyl)quinoline
• Synonyms: 4-Chloro-6-methyl-2-(trifluoromethyl)quinoline 97%

Database IDs

• CAS Number: 1701-26-4
• MDL Number: MFCD00153097
• PubChem SID: 162081191
• PubChem CID: 278840

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.512064
• LogD (pH = 7.4): 4.5120654
• Log P: 4.5120654
• Molar Refractivity: 55.427 cm^3
• Polarizability: 21.631907 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-65°C

Safety Information

• Storage Warning: Irritant