trichlorogadolinium hexahydrate

• ChemBase ID: 130565
• Molecular Formular: Cl3GdH12O6
• Molecular Mass: 371.70068
• Monoisotopic Mass: 370.89404914
• SMILES: O.O.O.O.O.O.Cl[Gd](Cl)Cl
• Canonical SMILES: Cl[Gd](Cl)Cl.O.O.O.O.O.O
• InChI: InChI=1S/3ClH.Gd.6H2O/h3*1H;;6*1H2/q;;;+3;;;;;;/p-3
• InChIKey: PNYPSKHTTCTAMD-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trichlorogadolinium hexahydrate
• IUPAC Traditional name: gadolinium chloride hexahydrate
• Synonyms: Gadolinium(III) chloride hexahydrate; 氯化钆(III) 六水合物

Database IDs

• CAS Number: 13450-84-5
• EC Number: 233-386-6
• MDL Number: MFCD00149732
• PubChem SID: 162224843; 24895315; 24852159
• PubChem CID: 71308319

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9035
• LogD (pH = 7.4): 1.9035
• Log P: 1.9035
• Molar Refractivity: 18.4089 cm^3
• Polarizability: 13.458309 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: crystals and lumps; powder
• Density: 2.42 g/mL at 25 °C(lit.)

Safety Information

• RTECS: LW4050000
• 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% (titration); 99.999% trace metals basis
• Linear Formula: GdCl3 · 6H2O

DETAILS

Sigma Aldrich - G7532

包装
5, 25 g in poly bottle

Sigma Aldrich - 203289

Packaging
1 g in glass bottle
5, 25 g in poly bottle
Application
Employed in synthesis and NMR studies of the paramagnetic GdPCTA-[12] and GdPCTA-[13] complexes with possible use as contrast agents for magnetic resonance imaging.1