gadolinium(3+) ion hexahydrate trinitrate

• ChemBase ID: 149630
• Molecular Formular: GdH12N3O15
• Molecular Mass: 451.35638
• Monoisotopic Mass: 451.9509447
• SMILES: [N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.[Gd+3]
• Canonical SMILES: [O-][N+](=O)[O-].[O-][N+](=O)[O-].[O-][N+](=O)[O-].O.O.O.O.O.O.[Gd+3]
• InChI: InChI=1S/Gd.3NO3.6H2O/c;3*2-1(3)4;;;;;;/h;;;;6*1H2/q+3;3*-1
• InChIKey: XWFVFZQEDMDSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: gadolinium(3+) ion hexahydrate trinitrate
• IUPAC Traditional name: gadolinium(3+) ion hexahydrate trinitrate
• Synonyms: Gadolinium(III) nitrate hexahydrate; 硝酸钆(III) 六水合物

Database IDs

• CAS Number: 19598-90-4
• EC Number: 233-437-2
• MDL Number: MFCD00149728
• PubChem SID: 24868605; 24852695; 162243793; 24852999
• PubChem CID: 209258

CALCULATED PROPERTIES

• Acid pKa: -1.3999903
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3479722
• LogD (pH = 7.4): -2.3479848
• Log P: 0.028413763
• Molar Refractivity: 9.8534 cm^3
• Polarizability: 3.4222581 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: crystals and lumps; solid
• Melting Point: 91 °C(lit.)
• Density: 2.332 g/mL at 25 °C; 2.406 g/mL at 25 °C

Safety Information

• RTECS: LW4725000
• European Hazard Symbols: Oxidising (O); Irritant (Xi)
• UN Number: 1477
• German water hazard class: 2
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 8-36/37/38
• Safety Statements: 17-26-36/37/39
• GHS Pictograms: GHS03; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H315-H319-H335
• GHS Precautionary statements: P220-P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1477 5.1/PG 2

Product Information

• Purity: 99.9% trace metals basis; 99.99% trace metals basis; 99.999% trace metals basis
• Linear Formula: Gd(NO3)3 · 6H2O

DETAILS

Sigma Aldrich - 211591

Other Notes
Hydration may vary slightly
Packaging
25, 100 g in glass bottle

Sigma Aldrich - 451134

Packaging
10, 50 g in glass bottle

Sigma Aldrich - 217190

Packaging
10 g in poly bottle