2-(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 9245
• Molecular Formular: C10H6F3NO
• Molecular Mass: 213.1559496
• Monoisotopic Mass: 213.04014848
• SMILES: c1ccc2c(c1)c(cc(n2)C(F)(F)F)O
• Canonical SMILES: Oc1cc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO/c11-10(12,13)9-5-8(15)6-3-1-2-4-7(6)14-9/h1-5H,(H,14,15)
• InChIKey: SUNAMHNJYSQUPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 2-(trifluoromethyl)quinolin-4-ol
• Synonyms: 2-(Trifluoromethyl)-4-quinolinol; 2-(Trifluoromethyl)quinolin-4-ol; 2-Trifluoromethyl-4-quinolinol; 4-Hydroxy-2-(trifluoromethyl)quinoline; 4-Hydroxy-2-(trifluoromethyl)quinoline 95+%; 4-羟基-2-三氟甲基喹啉

Database IDs

• CAS Number: 1701-18-4
• MDL Number: MFCD00153196
• PubChem SID: 160972552
• PubChem CID: 314576

CALCULATED PROPERTIES

• Acid pKa: 9.675038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0910034
• LogD (pH = 7.4): 3.088777
• Log P: 3.091034
• Molar Refractivity: 47.5619 cm^3
• Polarizability: 18.597643 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-203°C; 198-203(dec.)°C; 208-211°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: 95%; 98%