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

• ChemBase ID: 151044
• Molecular Formular: C27H39Sm
• Molecular Mass: 513.95856
• Monoisotopic Mass: 515.22490825
• SMILES: CC1=C(C(=C([CH-]1)C)C)C.CC1=C(C(=C([CH-]1)C)C)C.CC1=C(C(=C([CH-]1)C)C)C.[Sm+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.[Sm+3]
• InChI: InChI=1S/3C9H13.Sm/c3*1-6-5-7(2)9(4)8(6)3;/h3*5H,1-4H3;/q3*-1;+3
• InChIKey: LVKLDKORAHCSQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 148607-24-3
• MDL Number: MFCD01862469
• PubChem SID: 162245203; 24873434
• PubChem CID: 16213708

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: 129.2 °F; 54 °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: 11-14
• 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
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 99.9%
• Empirical Formula (Hill Notation): C27H39Sm

DETAILS

Sigma Aldrich - 511269

Packaging
1 g in ampule