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

• ChemBase ID: 98113
• Molecular Formular: C10H4Cl4FN
• Molecular Mass: 298.9558632
• Monoisotopic Mass: 296.90818807
• SMILES: n1c(cc(c2cc(ccc12)F)Cl)C(Cl)(Cl)Cl
• Canonical SMILES: Fc1ccc2c(c1)c(Cl)cc(n2)C(Cl)(Cl)Cl
• InChI: InChI=1S/C10H4Cl4FN/c11-7-4-9(10(12,13)14)16-8-2-1-5(15)3-6(7)8/h1-4H
• InChIKey: QQZORGMGEWUHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-fluoro-2-(trichloromethyl)quinoline
• IUPAC Traditional name: 4-chloro-6-fluoro-2-(trichloromethyl)quinoline
• Synonyms: 4-Chloro-6-fluoro-2-(trichloromethyl)quinoline; 4-CHLORO-6-FLUORO-2-TRICHLOROMETHYL-QUINOLINE

Database IDs

• CAS Number: 927800-47-3
• PubChem SID: 162084576
• PubChem CID: 17039584

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.761401
• LogD (pH = 7.4): 4.7614055
• Log P: 4.7614055
• Molar Refractivity: 65.1066 cm^3
• Polarizability: 25.972677 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%