discandium(3+) ion diammonium hydrate tetracarbonate

• ChemBase ID: 146585
• Molecular Formular: C4H10N2O13Sc2
• Molecular Mass: 384.03962
• Monoisotopic Mass: 383.93011219
• SMILES: C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].[NH4+].[NH4+].O.[Sc+3].[Sc+3]
• Canonical SMILES: [O-]C(=O)[O-].[O-]C(=O)[O-].[O-]C(=O)[O-].[O-]C(=O)[O-].[NH4+].[NH4+].O.[Sc+3].[Sc+3]
• InChI: InChI=1S/4CH2O3.2H3N.H2O.2Sc/c4*2-1(3)4;;;;;/h4*(H2,2,3,4);2*1H3;1H2;;/q;;;;;;;2*+3/p-6
• InChIKey: WWGPGIKPJKFAPN-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: discandium(3+) ion diammonium hydrate tetracarbonate
• IUPAC Traditional name: discandium(3+) ion diammonium hydrate tetracarbonate
• Synonyms: Ammonium carbonate/scandium carbonate double salt monohydrate; 碳酸铵/碳酸钪 复盐 一水合物

Database IDs

• CAS Number: 312623-99-7
• PubChem SID: 24872893; 162240779
• PubChem CID: 16213627

CALCULATED PROPERTIES

• Acid pKa: 6.0525417
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.142811
• LogD (pH = 7.4): -1.1138874
• Log P: 0.25005138
• Molar Refractivity: 31.1724 cm^3
• Polarizability: 3.6386902 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥99.99%
• Linear Formula: (NH4)2CO3 · Sc2(CO3)3 · H2O

DETAILS

Sigma Aldrich - 494321

Packaging
1, 5 g in glass bottle