gadolinium(3+) ion tris(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ide)

• ChemBase ID: 150701
• Molecular Formular: C27H39Gd
• Molecular Mass: 520.84856
• Monoisotopic Mass: 521.22927925
• SMILES: CC1=C(C(=C(C)[CH-]1)C)C.CC1=C(C(=C(C)[CH-]1)C)C.CC1=C(C(=C(C)[CH-]1)C)C.[Gd+3]
• Canonical SMILES: CC1=C(C)C(=C([CH-]1)C)C.CC1=C(C)C(=C([CH-]1)C)C.CC1=C(C)C(=C([CH-]1)C)C.[Gd+3]
• InChI: InChI=1S/3C9H13.Gd/c3*1-6-5-7(2)9(4)8(6)3;/h3*5H,1-4H3;/q3*-1;+3
• InChIKey: GQMOYLZIYGEGLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: gadolinium(3+) ion tris(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: gadolinium(3+) ion tris(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ide)
• Synonyms: Tris(tetramethylcyclopentadienyl)gadolinium(III); 三(四甲基环戊二烯)钆(III)

Database IDs

• CAS Number: 308847-85-0
• MDL Number: MFCD01862470
• PubChem SID: 162244862; 24873440
• PubChem CID: 16213709

CALCULATED PROPERTIES

• Acid pKa: 16.327389
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.472445
• LogD (pH = 7.4): 2.472445
• Log P: 4.1168
• Molar Refractivity: 41.8798 cm^3
• Polarizability: 15.815795 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 140 °F; 60 °C

Safety Information

• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 14
• Safety Statements: 7-43
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• 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 3

Product Information

• Purity: 99.9% trace metals basis
• Empirical Formula (Hill Notation): C27H39Gd

DETAILS

Sigma Aldrich - 511366

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