4-chloro-8-fluoro-2-(trifluoromethyl)quinoline

• ChemBase ID: 99582
• Molecular Formular: C10H4ClF4N
• Molecular Mass: 249.5920728
• Monoisotopic Mass: 248.99683969
• SMILES: n1c(cc(c2c1c(ccc2)F)Cl)C(F)(F)F
• Canonical SMILES: Fc1cccc2c1nc(cc2Cl)C(F)(F)F
• InChI: InChI=1S/C10H4ClF4N/c11-6-4-8(10(13,14)15)16-9-5(6)2-1-3-7(9)12/h1-4H
• InChIKey: CFSUQVZKCFPECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-fluoro-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-8-fluoro-2-(trifluoromethyl)quinoline
• Synonyms: 4-Chloro-8-fluoro-2-(trifluoromethyl)quinoline 97%; 4-chloro-8-fluoro-2-(trifluoromethyl)quinoline

Database IDs

• CAS Number: 401567-85-9
• MDL Number: MFCD01570536
• PubChem SID: 162085845
• PubChem CID: 2773779

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.141346
• LogD (pH = 7.4): 4.141346
• Log P: 4.141346
• Molar Refractivity: 50.6022 cm^3
• Polarizability: 19.739244 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%