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

• ChemBase ID: 252534
• Molecular Formular: C9H5F3NNaO2
• Molecular Mass: 239.1264796
• Monoisotopic Mass: 239.01700735
• SMILES: C(=C(\C(F)(F)F)/[O-])/C(=O)c1ncccc1.[Na+]
• Canonical SMILES: [O-]/C(=C\C(=O)c1ccccn1)/C(F)(F)F.[Na+]
• InChI: InChI=1S/C9H6F3NO2.Na/c10-9(11,12)8(15)5-7(14)6-3-1-2-4-13-6;/h1-5,15H;/q;+1/p-1/b8-5-
• InChIKey: KMUBXQAHTVDCEA-HGKIGUAWSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444380
• PubChem SID: 164308444
• PubChem CID: 23690837

CALCULATED PROPERTIES

• Acid pKa: 3.7479832
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.33831516
• LogD (pH = 7.4): -1.7933103
• Log P: 1.2313561
• Molar Refractivity: 57.6282 cm^3
• Polarizability: 16.477936 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 1.3

Product Information

• Purity: 95%