sodium 2-nitro-1,3-dioxopropan-2-ide hydrate

• ChemBase ID: 140304
• Molecular Formular: C3H4NNaO5
• Molecular Mass: 157.05733
• Monoisotopic Mass: 156.99871651
• SMILES: C(=O)[C-](C=O)[N+](=O)[O-].O.[Na+]
• Canonical SMILES: O=C[C-]([N+](=O)[O-])C=O.O.[Na+]
• InChI: InChI=1S/C3H2NO4.Na.H2O/c5-1-3(2-6)4(7)8;;/h1-2H;;1H2/q-1;+1
• InChIKey: DQQCQHYLSWEYSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-nitro-1,3-dioxopropan-2-ide hydrate
• IUPAC Traditional name: sodium 2-nitro-1,3-dioxopropan-2-ide hydrate
• Synonyms: Sodium nitromalondialdehyde; Sodium nitropropanedial; (1-Formyl-1-nitro-2-oxoethyl) sodium monohydrate; 3-Hydroxy-2-nitro-2-propenal sodium salt monohydrate; 3-Hydroxy-2-nitroacrolein sodium salt monohydrate; Sodium nitromalondialdehyde monohydrate; Sodium nitromalonic dialdehyde monohydrate; Sodium nitropropanedial monohydrate; Sodium nitromalonaldehyde monohydrate; (1-甲酰-1-硝基-2-氧代乙基); 3-羟基-2-硝基-2-丙烯醛; 3-羟基-2-硝基丙烯醛; 硝基丙二醛酸钠; 硝基丙二醛钠

Database IDs

• CAS Number: 34461-00-2
• PubChem SID: 162234548; 24885626
• PubChem CID: 45286054

CALCULATED PROPERTIES

• LogD (pH = 7.4): -3.9645565
• Log P: -0.82539654
• Molar Refractivity: 23.3818 cm^3
• Polarizability: 8.510483 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 0.7983768
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.9529805

PROPERTIES

Physical Property

• Melting Point: 120-124 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• German water hazard class: 3
• Risk Statements: 11-14-18-19-20/21/22-34
• Safety Statements: 16-26-33-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Supplemental Hazard Statements: In use may form flammable/explosive vapour-air mixture., May form explosive peroxides., Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C3H2NNaO4 · H2O

DETAILS

Sigma Aldrich - 681253

Packaging
500 mg in glass bottle