6-methyl-2-(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 6737
• Molecular Formular: C11H8F3NO
• Molecular Mass: 227.1825296
• Monoisotopic Mass: 227.05579854
• SMILES: c1(ccc2c(c1)c(cc(n2)C(F)(F)F)O)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)C(F)(F)F
• InChI: InChI=1S/C11H8F3NO/c1-6-2-3-8-7(4-6)9(16)5-10(15-8)11(12,13)14/h2-5H,1H3,(H,15,16)
• InChIKey: UNVMZLUVACVTDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 6-methyl-2-(trifluoromethyl)quinolin-4-ol
• Synonyms: 4-Hydroxy-6-methyl-2-(trifluoromethyl)-quinoline; 4-Hydroxy-6-methyl-2-(trifluoromethyl)quinoline 97%; 6-Methyl-2-(trifluoromethyl)-4-quinolinol; 4-Hydroxy-6-methyl-2-(trifluoromethyl)quinoline; 4-羟基-6-甲基-2-三氟甲基喹啉

Database IDs

• CAS Number: 1701-20-8
• MDL Number: MFCD00153192
• PubChem SID: 160970044
• PubChem CID: 2775088

CALCULATED PROPERTIES

• Acid pKa: 9.893513
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6044352
• LogD (pH = 7.4): 3.6030884
• Log P: 3.6044552
• Molar Refractivity: 52.6031 cm^3
• Polarizability: 20.340322 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-253°C; 252-253°C

Safety Information

• Storage Warning: IRRITANT; 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%