digadolinium(3+) ion hydrate tricarbonate

• ChemBase ID: 150393
• Molecular Formular: C3H2Gd2O10
• Molecular Mass: 512.54198
• Monoisotopic Mass: 513.81300226
• SMILES: C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].O.[Gd+3].[Gd+3]
• Canonical SMILES: [O-]C(=O)[O-].[O-]C(=O)[O-].[O-]C(=O)[O-].O.[Gd+3].[Gd+3]
• InChI: InChI=1S/3CH2O3.2Gd.H2O/c3*2-1(3)4;;;/h3*(H2,2,3,4);;;1H2/q;;;2*+3;/p-6
• InChIKey: MXYFVHNBWNHETM-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: digadolinium(3+) ion hydrate tricarbonate
• IUPAC Traditional name: digadolinium(3+) ion hydrate tricarbonate
• Synonyms: Gadolinium(III) carbonate hydrate; 碳酸钆(III) 水合物

Database IDs

• CAS Number: 38245-36-2
• EC Number: 227-583-6
• MDL Number: MFCD00150240
• PubChem SID: 24868604; 162244554
• PubChem CID: 16212943

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: false

PROPERTIES

Physical Property

• Apperance: powder

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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99.9% trace metals basis
• Linear Formula: Gd2(CO3)3 · xH2O

DETAILS

Sigma Aldrich - 451126

Packaging
10 g in poly bottle