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

• ChemBase ID: 98121
• Molecular Formular: C11H4Cl4F3N
• Molecular Mass: 348.9633696
• Monoisotopic Mass: 346.90499451
• SMILES: n1c(cc(c2cc(ccc12)C(F)(F)F)Cl)C(Cl)(Cl)Cl
• Canonical SMILES: Clc1cc(nc2c1cc(cc2)C(F)(F)F)C(Cl)(Cl)Cl
• InChI: InChI=1S/C11H4Cl4F3N/c12-7-4-9(10(13,14)15)19-8-2-1-5(3-6(7)8)11(16,17)18/h1-4H
• InChIKey: PWFMSBSBMGUFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(trichloromethyl)-6-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-2-(trichloromethyl)-6-(trifluoromethyl)quinoline
• Synonyms: 4-CHLORO-2-TRICHLOROMETHYL-6-TRIFLUOROMETHYLQUINOLINE; 4-Chloro-2-(trichloromethyl)-6-(trifluoromethyl)quinoline

Database IDs

• CAS Number: 91991-82-1
• PubChem SID: 162084584
• PubChem CID: 15622270

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4965262
• LogD (pH = 7.4): 5.496552
• Log P: 5.496552
• Molar Refractivity: 70.8639 cm^3
• Polarizability: 27.529684 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%