sodium 1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate

• ChemBase ID: 151458
• Molecular Formular: C5HF6NaO2
• Molecular Mass: 230.0404292
• Monoisotopic Mass: 229.97784287
• SMILES: C(=C(\C(F)(F)F)/[O-])/C(=O)C(F)(F)F.[Na+]
• Canonical SMILES: [O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.[Na+]
• InChI: InChI=1S/C5H2F6O2.Na/c6-4(7,8)2(12)1-3(13)5(9,10)11;/h1,12H;/q;+1/p-1
• InChIKey: AWUDPEKDPFGDOP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate
• IUPAC Traditional name: sodium 1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate
• Synonyms: Sodium hexafluoroacetylacetonate; 六氟乙酰基丙酮酸钠

Database IDs

• CAS Number: 22466-49-5
• MDL Number: MFCD00156524
• PubChem SID: 24867287; 162245611
• PubChem CID: 6028425

CALCULATED PROPERTIES

• Acid pKa: 2.7387822
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.61847794
• LogD (pH = 7.4): -1.4234238
• Log P: 2.0751166
• Molar Refractivity: 40.9013 cm^3
• Polarizability: 10.132205 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: NaC5HF6O2

DETAILS

Sigma Aldrich - 436186

Packaging
5 g in glass bottle
Application
Recently employed in the solid-phase synthesis of chromium β-diketonates,1 in the preparation of novel catalytic ruthenium diphosphine complexes2 and in the preparation of a series of new copper chemical vapor deposition (CVD) precursors.3