sodium 3-fluoro-2-oxopropanoate hydrate

• ChemBase ID: 97231
• Molecular Formular: C3H4FNaO4
• Molecular Mass: 146.0496332
• Monoisotopic Mass: 145.99913111
• SMILES: FCC(=O)C(=O)[O-].[Na+].O
• Canonical SMILES: [O-]C(=O)C(=O)CF.O.[Na+]
• InChI: InChI=1S/C3H3FO3.Na.H2O/c4-1-2(5)3(6)7;;/h1H2,(H,6,7);;1H2/q;+1;/p-1
• InChIKey: HDSZBLZMLDQKRW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-fluoro-2-oxopropanoate hydrate
• IUPAC Traditional name: sodium 3-fluoropyruvate hydrate
• Synonyms: 3-Fluoropyruvic acid sodium salt hydrate; 3-Fluoro-2-oxopropanoic acid, sodium salt hydrate; 3-Fluoropyruvic acid, sodium salt hydrate; Sodium 3-fluoro-2-oxopropanoate hydrate; 3-氟丙酮酸 钠盐 水合物

Database IDs

• CAS Number: 345909-33-3
• EC Number: 220-880-1
• MDL Number: MFCD00149108
• PubChem SID: 162083842
• PubChem CID: 23687714

CALCULATED PROPERTIES

• Acid pKa: 2.4828784
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.7614243
• LogD (pH = 7.4): -3.3723216
• Log P: 0.13971768
• Molar Refractivity: 28.8369 cm^3
• Polarizability: 6.8783174 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 °C (dec.)(lit.); 145(dec.)°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3

Product Information

• Purity: 98%
• Compostion: Degree of hydration, ~1
• Linear Formula: FCH2COCO2Na · xH2O

DETAILS

Sigma Aldrich - F15307

Packaging
5 g in glass bottle