sodium 3,4-dioxocyclobut-1-en-1-olate

• ChemBase ID: 132618
• Molecular Formular: C4HNaO3
• Molecular Mass: 120.03871
• Monoisotopic Mass: 119.98233817
• SMILES: C1=C(C(=O)C1=O)[O-].[Na+]
• Canonical SMILES: [O-]C1=CC(=O)C1=O.[Na+]
• InChI: InChI=1S/C4H2O3.Na/c5-2-1-3(6)4(2)7;/h1,5H;/q;+1/p-1
• InChIKey: FERDNJVXTWPNSA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,4-dioxocyclobut-1-en-1-olate
• IUPAC Traditional name: sodium 3,4-dioxocyclobut-1-en-1-olate
• Synonyms: 1-Hydroxycyclobut-1-ene-3,4-dione; Moniliformin sodium salt from Fusarium proliferatum

Database IDs

• CAS Number: 71376-34-6
• MDL Number: MFCD00056566
• PubChem SID: 162226895; 24896991
• PubChem CID: 23691721

CALCULATED PROPERTIES

• Acid pKa: 6.316464
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.22096232
• LogD (pH = 7.4): -0.8337931
• Log P: 0.28261888
• Molar Refractivity: 33.3781 cm^3
• Polarizability: 7.757021 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: GU1815000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C