8-fluoro-2-(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 7484
• Molecular Formular: C10H5F4NO
• Molecular Mass: 231.1464128
• Monoisotopic Mass: 231.03072667
• SMILES: c1cc(c2c(c1)c(cc(n2)C(F)(F)F)O)F
• Canonical SMILES: Fc1cccc2c1nc(cc2O)C(F)(F)F
• InChI: InChI=1S/C10H5F4NO/c11-6-3-1-2-5-7(16)4-8(10(12,13)14)15-9(5)6/h1-4H,(H,15,16)
• InChIKey: UQFKMXKVHWMPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-(trifluoromethyl)quinolin-4-ol
• Synonyms: 8-Fluoro-4-hydroxy-2-(trifluoromethyl)quinoline; 8-fluoro-2-(trifluoromethyl)quinolin-4-ol; 8-Fluoro-4-hydroxy-2-(trifluoromethyl)quinoline; 8-Fluoro-2-(trifluoromethyl)quinolin-4-ol; 8-Fluoro-4-hydroxy-2-(trifluoromethyl)quinoline 97%; 8-氟-4-羟基-2-三氟甲基喹啉

Database IDs

• CAS Number: 31009-31-1
• MDL Number: MFCD00276580
• PubChem SID: 160970791
• PubChem CID: 2737339

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.2337031
• LogD (pH = 7.4): 3.2311363
• Log P: 3.2337358
• Molar Refractivity: 47.7783 cm^3
• Polarizability: 18.445448 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.613349
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 110-115°C; 110-115°C

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon
• 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%