sodium 2-fluoro-3-oxoprop-1-en-1-olate

• ChemBase ID: 98170
• Molecular Formular: C3H2FNaO2
• Molecular Mass: 112.0349532
• Monoisotopic Mass: 111.99365181
• SMILES: F/C(=C\[O-])/C=O.[Na+]
• Canonical SMILES: [O-]/C=C(/C=O)\F.[Na+]
• InChI: InChI=1S/C3H3FO2.Na/c4-3(1-5)2-6;/h1-2,5H;/q;+1/p-1
• InChIKey: FYHVZCYRLJSBIL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-fluoro-3-oxoprop-1-en-1-olate
• IUPAC Traditional name: sodium 2-fluoro-3-oxoprop-1-en-1-olate
• Synonyms: Fluoropropane-1,3-dial, sodium salt; Sodium 2-fluoro-3-oxoprop-1-en-1-olate; Fluoromalonaldehyde, sodium salt

Database IDs

• CAS Number: 29548-72-9
• PubChem SID: 162084628
• PubChem CID: 71299632

CALCULATED PROPERTIES

• Acid pKa: 6.8351254
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.30809093
• LogD (pH = 7.4): -0.9574816
• Log P: -0.28847185
• Molar Refractivity: 29.0969 cm^3
• Polarizability: 6.372072 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >200(dec.)°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Keep Cold