4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylic acid

• ChemBase ID: 6734
• Molecular Formular: C11H6F3NO4
• Molecular Mass: 273.1648496
• Monoisotopic Mass: 273.02489234
• SMILES: c1(ccc2c(c1)c(c(cn2)C(=O)O)O)OC(F)(F)F
• Canonical SMILES: OC(=O)c1cnc2c(c1O)cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C11H6F3NO4/c12-11(13,14)19-5-1-2-8-6(3-5)9(16)7(4-15-8)10(17)18/h1-4H,(H,15,16)(H,17,18)
• InChIKey: GSUDZUNGTZIKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylic acid
• Synonyms: 4-Hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylic acid; 4-Hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylic acid, tech

Database IDs

• CAS Number: 175203-86-8
• MDL Number: MFCD00219848
• PubChem SID: 160970041
• PubChem CID: 2775105

CALCULATED PROPERTIES

• Acid pKa: 3.675321
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5641224
• LogD (pH = 7.4): 0.18818587
• Log P: 3.5660295
• Molar Refractivity: 52.2867 cm^3
• Polarizability: 21.88753 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%