6-(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 9246
• Molecular Formular: C10H6F3NO
• Molecular Mass: 213.1559496
• Monoisotopic Mass: 213.04014848
• SMILES: n1ccc(O)c2cc(C(F)(F)F)ccc12
• Canonical SMILES: Oc1ccnc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO/c11-10(12,13)6-1-2-8-7(5-6)9(15)3-4-14-8/h1-5H,(H,14,15)
• InChIKey: CEIVPELVRVTMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 6-(trifluoromethyl)quinolin-4-ol
• Synonyms: 6-Trifluoromethyl-4-quinolinol; 4-Hydroxy-6-(trifluoromethyl)quinoline; 6-(Trifluoromethyl)-4-quinolinol; 4-Hydroxy-6-(trifluoromethyl)quinoline; 6-(TrifluoroMethyl)quinolin-4-ol; 4-羟基-2-三氟甲基喹啉

Database IDs

• CAS Number: 49713-51-1
• MDL Number: MFCD00209673
• PubChem SID: 160972553
• PubChem CID: 2775135

CALCULATED PROPERTIES

• Acid pKa: 10.473275
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7045505
• LogD (pH = 7.4): 2.704815
• Log P: 2.7051837
• Molar Refractivity: 47.9339 cm^3
• Polarizability: 18.593378 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265-268°C; 265-268°C

Safety Information

• Storage Warning: IRRITANT; 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%; 98%