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

• ChemBase ID: 98120
• Molecular Formular: C11H7ClF3N
• Molecular Mass: 245.6281896
• Monoisotopic Mass: 245.02191157
• SMILES: n1c(cc(c2cc(ccc12)C(F)(F)F)Cl)C
• Canonical SMILES: Cc1cc(Cl)c2c(n1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3N/c1-6-4-9(12)8-5-7(11(13,14)15)2-3-10(8)16-6/h2-5H,1H3
• InChIKey: RPZVTQFAPZXWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-6-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-2-methyl-6-(trifluoromethyl)quinoline
• Synonyms: 4-Chloro-6-(trifluoromethyl)quinaldine; 4-Chloro-2-methyl-6-(trifluoromethyl)quinoline; 4-CHLORO-2-METHYL-6-TRIFLUOROMETHYLQUINOLINE

Database IDs

• CAS Number: 867167-05-3
• MDL Number: MFCD02179774
• PubChem SID: 162084583
• PubChem CID: 17039878

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.731048
• LogD (pH = 7.4): 3.7439961
• Log P: 3.7441638
• Molar Refractivity: 55.3493 cm^3
• Polarizability: 21.627476 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon

Product Information

• Purity: 98%