sodium 3-fluoro-2-oxopropanoate

• ChemBase ID: 133988
• Molecular Formular: C3H2FNaO3
• Molecular Mass: 128.0343532
• Monoisotopic Mass: 127.98856643
• SMILES: C(C(=O)C(=O)[O-])F.[Na+]
• Canonical SMILES: [O-]C(=O)C(=O)CF.[Na+]
• InChI: InChI=1S/C3H3FO3.Na/c4-1-2(5)3(6)7;/h1H2,(H,6,7);/q;+1/p-1
• InChIKey: YEXRRCHQJDSEJI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-fluoro-2-oxopropanoate
• IUPAC Traditional name: sodium 3-fluoropyruvate
• Synonyms: β-Fluoropyruvic acid sodium salt

Database IDs

• CAS Number: 2923-22-0
• EC Number: 220-880-1
• MDL Number: MFCD00002588
• PubChem SID: 24894800; 162228265
• PubChem CID: 23665932

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

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C