gadolinium(3+) ion tris(cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 149642
• Molecular Formular: C15H15Gd
• Molecular Mass: 352.5296
• Monoisotopic Mass: 353.04147848
• SMILES: C1=C[CH-]C=C1.C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Gd+3]
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Gd+3]
• InChI: InChI=1S/3C5H5.Gd/c3*1-2-4-5-3-1;/h3*1-5H;/q3*-1;+3
• InChIKey: YAYGFOZNMGYPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: gadolinium(3+) ion tris(cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: gadolinium(3+) ion tris(cyclopentadienide)
• Synonyms: GdCp3; Tris(cyclopentadienyl)gadolinium(III); 三(环戊二烯)钆(III)

Database IDs

• CAS Number: 1272-21-5
• EC Number: 215-046-9
• MDL Number: MFCD00145476
• PubChem SID: 24872760; 162243805
• PubChem CID: 16052384

CALCULATED PROPERTIES

• Acid pKa: 16.226988
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.499
• LogD (pH = 7.4): 1.499
• Log P: 2.248
• Molar Refractivity: 21.715 cm^3
• Polarizability: 8.791516 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 295 °C (dec.)(lit.)
• Flash Point: 35 °C; 95 °F

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3395
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 11-14/15
• Safety Statements: 7/8-43
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H261
• GHS Precautionary statements: P210-P231 + P232-P422
• Personal Protective Equipment: 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 3395 4.3/PG 2
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: 99.9% trace metals basis
• Linear Formula: Gd(C5H5)3

DETAILS

Sigma Aldrich - 492566

General description
Atomic number of base material: 64 Gadolinium
Packaging
1 g in glass bottle