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

• ChemBase ID: 99485
• Molecular Formular: C11H7ClF3N
• Molecular Mass: 245.6281896
• Monoisotopic Mass: 245.02191157
• SMILES: n1c(cc(c2cccc(c12)C(F)(F)F)Cl)C
• Canonical SMILES: Cc1cc(Cl)c2c(n1)c(ccc2)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3N/c1-6-5-9(12)7-3-2-4-8(10(7)16-6)11(13,14)15/h2-5H,1H3
• InChIKey: FHGWTLJPECDLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-8-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-2-methyl-8-(trifluoromethyl)quinoline
• Synonyms: 4-Chloro-2-methyl-8-(trifluoromethyl)quinoline; 4-Chloro-8-(trifluormethyl)quinaldine; 4-Chloro-2-methyl-8-(trifluoromethyl)quinoline; 4-氯-2-甲基-8-三氟甲基喹啉

Database IDs

• CAS Number: 140908-89-0
• MDL Number: MFCD00272467
• PubChem SID: 162085750
• PubChem CID: 17039581

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7434757
• LogD (pH = 7.4): 3.7441552
• Log P: 3.7441638
• Molar Refractivity: 55.3493 cm^3
• Polarizability: 21.63091 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%