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

• ChemBase ID: 138530
• Molecular Formular: C21H27Gd
• Molecular Mass: 436.68908
• Monoisotopic Mass: 437.13537886
• SMILES: CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.[Gd+3]
• Canonical SMILES: CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.[Gd+3]
• InChI: InChI=1S/3C7H9.Gd/c3*1-2-7-5-3-4-6-7;/h3*3-6H,2H2,1H3;/q3*-1;+3
• InChIKey: VPNSBEDYMMBDRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: gadolinium(3+) ion tris(3-ethylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: gadolinium(3+) ion tris(3-ethylcyclopenta-2,4-dien-1-ide)
• Synonyms: Tris(ethylcyclopentadienyl)gadolinium(III); 三(乙基环戊二烯)钆(III)

Database IDs

• CAS Number: 307531-69-7
• PubChem SID: 162232785; 24873950
• PubChem CID: 71310153

CALCULATED PROPERTIES

• Acid pKa: 16.09564
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.18693
• LogD (pH = 7.4): 2.18693
• Log P: 3.1115
• Molar Refractivity: 31.3572 cm^3
• Polarizability: 12.389141 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 168.8 °F; 76 °C

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• 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 1325 4.1/PG 2

Product Information

• Purity: 99.9% trace metals basis
• Empirical Formula (Hill Notation): C21H27Gd