8-(trifluoromethyl)quinoline

• ChemBase ID: 29901
• Molecular Formular: C10H6F3N
• Molecular Mass: 197.1565496
• Monoisotopic Mass: 197.04523386
• SMILES: c1ccc2c(c1C(F)(F)F)nccc2
• Canonical SMILES: FC(c1cccc2c1nccc2)(F)F
• InChI: InChI=1S/C10H6F3N/c11-10(12,13)8-5-1-3-7-4-2-6-14-9(7)8/h1-6H
• InChIKey: AJXUSUNIYLSPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(trifluoromethyl)quinoline
• IUPAC Traditional name: 8-CF3 quinoline
• Synonyms: 8-(Trifluoromethyl)quinoline

Database IDs

• CAS Number: 317-57-7
• MDL Number: MFCD09744668
• PubChem SID: 160993208
• PubChem CID: 12647568

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.007115
• LogD (pH = 7.4): 3.0087283
• Log P: 3.008749
• Molar Refractivity: 45.953 cm^3
• Polarizability: 17.921053 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%