4-chloro-2-methyl-7-(trifluoromethyl)quinoline

• ChemBase ID: 98117
• Molecular Formular: C11H7ClF3N
• Molecular Mass: 245.6281896
• Monoisotopic Mass: 245.02191157
• SMILES: n1c(cc(c2ccc(cc12)C(F)(F)F)Cl)C
• Canonical SMILES: Cc1cc(Cl)c2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3N/c1-6-4-9(12)8-3-2-7(11(13,14)15)5-10(8)16-6/h2-5H,1H3
• InChIKey: KQXIMYKBHAMAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-7-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-2-methyl-7-(trifluoromethyl)quinoline
• Synonyms: 4-Chloro-2-methyl-7-(trifluoromethyl)quinoline; 4-Chloro-7-(trifluoromethyl)quinaldine; 4-Chloro-2-methyl-7-(trifluoromethyl)quinoline; 4-氯-2-甲基-7-三氟甲基喹啉

Database IDs

• CAS Number: 18529-09-4
• MDL Number: MFCD00272334
• PubChem SID: 162084580
• PubChem CID: 4736805

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7402077
• LogD (pH = 7.4): 3.7441137
• Log P: 3.7441638
• Molar Refractivity: 55.3493 cm^3
• Polarizability: 21.62722 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
• 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: 97%; 98%