sodium (2E)-1,1,1-trifluoro-4-oxo-4-(pyridin-3-yl)but-2-en-2-olate

• ChemBase ID: 243990
• Molecular Formular: C9H5F3NNaO2
• Molecular Mass: 239.1264796
• Monoisotopic Mass: 239.01700735
• SMILES: C(=C(\C(F)(F)F)/[O-])\C(=O)c1cnccc1.[Na+]
• Canonical SMILES: [O-]/C(=C/C(=O)c1cccnc1)/C(F)(F)F.[Na+]
• InChI: InChI=1S/C9H6F3NO2.Na/c10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6;/h1-5,15H;/q;+1/p-1/b8-4+
• InChIKey: PLBYWJVPXDVGQB-ZFXMFRGYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2E)-1,1,1-trifluoro-4-oxo-4-(pyridin-3-yl)but-2-en-2-olate
• IUPAC Traditional name: sodium (2E)-1,1,1-trifluoro-4-oxo-4-(pyridin-3-yl)but-2-en-2-olate
• Synonyms: sodium 1,1,1-trifluoro-4-oxo-4-pyridin-3-ylbut-2-en-2-olate

Database IDs

• MDL Number: MFCD08272788
• PubChem SID: 164299900
• PubChem CID: 23717596

CALCULATED PROPERTIES

• Acid pKa: 3.7936335
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6964752
• LogD (pH = 7.4): -2.172569
• Log P: 0.9062263
• Molar Refractivity: 58.0002 cm^3
• Polarizability: 16.475464 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.9

Product Information

• Purity: 95%