trisodium hydrogen carbonate carbonate

• ChemBase ID: 104624
• Molecular Formular: C2HNa3O6
• Molecular Mass: 189.99505
• Monoisotopic Mass: 189.9466206
• SMILES: [Na+].[Na+].[Na+].OC(=O)[O-].[O-]C(=O)[O-]
• Canonical SMILES: [O-]C(=O)[O-].[O-]C(=O)O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/2CH2O3.3Na/c2*2-1(3)4;;;/h2*(H2,2,3,4);;;/q;;3*+1/p-3
• InChIKey: WCTAGTRAWPDFQO-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium hydrogen carbonate carbonate
• IUPAC Traditional name: trisodium bicarbonate carbonate; tripotassium bicarbonate CO3
• Synonyms: SODIUM SESQUICARBONATE

Database IDs

• CAS Number: 533-96-0; 6106-20-3
• EC Number: 208-580-9
• PubChem SID: 162092790
• PubChem CID: 10791
• Wikipedia Title: Sodium_sesquicarbonate

CALCULATED PROPERTIES

• Acid pKa: 6.0525417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.142811
• LogD (pH = 7.4): -1.1138874
• Log P: 0.25005138
• Molar Refractivity: 20.3353 cm^3
• Polarizability: 3.759794 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: dihydrate

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  13 g/100 mL (0 °C) ; 42 g/100 mL (100 °C) in water
• Density: 2.112 g/cm^3 (dihydrate)
• Refractive Index: 1.5073 (dihydrate)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: FG2099000

DETAILS

MP Biomedicals - 02156632

Crystalline