7-(trifluoromethyl)quinoline

• ChemBase ID: 21425
• Molecular Formular: C10H6F3N
• Molecular Mass: 197.1565496
• Monoisotopic Mass: 197.04523386
• SMILES: c1(ccc2c(c1)nccc2)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)nccc2)(F)F
• InChI: InChI=1S/C10H6F3N/c11-10(12,13)8-4-3-7-2-1-5-14-9(7)6-8/h1-6H
• InChIKey: CMMSEFHVUYEEDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)quinoline
• IUPAC Traditional name: 7-CF3 quinoline
• Synonyms: 7-(Trifluoromethyl)quinoline; 7-(Trifluoromethyl)quinoline; 7-三氟甲基喹啉

Database IDs

• CAS Number: 325-14-4
• MDL Number: MFCD00833760
• PubChem SID: 160984732
• PubChem CID: 459614

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9990723
• LogD (pH = 7.4): 3.0086257
• Log P: 3.008749
• Molar Refractivity: 45.953 cm^3
• Polarizability: 17.917757 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-66°C; 65-67°C

Safety Information

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