4-chloro-5,7-bis(trifluoromethyl)quinoline

• ChemBase ID: 9495
• Molecular Formular: C11H4ClF6N
• Molecular Mass: 299.5995792
• Monoisotopic Mass: 298.99364613
• SMILES: c1nc2c(c(c1)Cl)c(cc(c2)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Clc1ccnc2c1c(cc(c2)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H4ClF6N/c12-7-1-2-19-8-4-5(10(13,14)15)3-6(9(7)8)11(16,17)18/h1-4H
• InChIKey: VLJHEORCKLWJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5,7-bis(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-5,7-bis(trifluoromethyl)quinoline
• Synonyms: 5,7-Bis(trifluoromethyl)-4-chloroquinoline; 4-Chloro-5,7-bis(trifluoromethyl)quinoline; 5,7-Bis(trifluoromethyl)-4-chloroquinoline 98%

Database IDs

• CAS Number: 234450-34-1
• MDL Number: MFCD00153091
• PubChem SID: 160972802
• PubChem CID: 2736140

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.490413
• LogD (pH = 7.4): 4.490639
• Log P: 4.490642
• Molar Refractivity: 56.7315 cm^3
• Polarizability: 21.40165 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%