ethyl 4-hydroxy-7-(trifluoromethyl)quinoline-3-carboxylate

• ChemBase ID: 10273
• Molecular Formular: C13H10F3NO3
• Molecular Mass: 285.2186096
• Monoisotopic Mass: 285.06127785
• SMILES: c1c(cc2c(c1)c(c(cn2)C(=O)OCC)O)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO3/c1-2-20-12(19)9-6-17-10-5-7(13(14,15)16)3-4-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18)
• InChIKey: YHUWNMJUAZJACG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-7-(trifluoromethyl)quinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-7-(trifluoromethyl)quinoline-3-carboxylate
• Synonyms: Ethyl 4-hydroxy-7-(trifluoromethyl)quinoline-3-carboxylate 97%; Ethyl 4-hydroxy-7-trifluoromethyl-3-quinolinecarboxylate; Ethyl 4-hydroxy-7-(trifluoromethyl)quinoline-3-carboxylate; 4-羟基-7-三氟甲基-3-喹啉羧酸乙酯

Database IDs

• CAS Number: 391-02-6
• EC Number: 206-871-5
• MDL Number: MFCD00006769
• PubChem SID: 24863990; 160973580
• PubChem CID: 97019

CALCULATED PROPERTIES

• Acid pKa: 10.420241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7154448
• LogD (pH = 7.4): 3.7150629
• Log P: 3.7154686
• Molar Refractivity: 64.7078 cm^3
• Polarizability: 24.941582 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); 300 - 302°C
• Hydrophobicity(logP): 4.341

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H10F3NO3

DETAILS

Sigma Aldrich - 384356

Packaging
5 g in poly bottle