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

• ChemBase ID: 286664
• Molecular Formular: C9H5F3NNaO2
• Molecular Mass: 239.1264796
• Monoisotopic Mass: 239.01700735
• SMILES: C(=C(\c1ncccc1)/[O-])/C(=O)C(F)(F)F.[Na+]
• Canonical SMILES: O=C(C(F)(F)F)/C=C(/c1ccccn1)\[O-].[Na+]
• InChI: InChI=1S/C9H6F3NO2.Na/c10-9(11,12)8(15)5-7(14)6-3-1-2-4-13-6;/h1-5,14H;/q;+1/p-1
• InChIKey: GGCNBHLBBWIYJB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056517
• PubChem SID: 180672195
• PubChem CID: 23707486

CALCULATED PROPERTIES

• Acid pKa: 5.100752
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4041721
• LogD (pH = 7.4): -0.22591357
• Log P: 2.0126715
• Molar Refractivity: 57.5349 cm^3
• Polarizability: 16.545748 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): -2.98

Product Information

• Purity: 95%