tris(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)terbium

• ChemBase ID: 150063
• Molecular Formular: C27H39Tb
• Molecular Mass: 522.5239
• Monoisotopic Mass: 522.23052225
• SMILES: CC1=C(C(=C(C1[Tb](C1C(=C(C(=C1C)C)C)C)C1C(=C(C(=C1C)C)C)C)C)C)C
• Canonical SMILES: CC1=C(C)C(=C(C1[Tb](C1C(=C(C(=C1C)C)C)C)C1C(=C(C(=C1C)C)C)C)C)C
• InChI: InChI=1S/3C9H13.Tb/c3*1-6-5-7(2)9(4)8(6)3;/h3*5H,1-4H3
• InChIKey: VTIJOFRWKLSSMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)terbium
• IUPAC Traditional name: tris(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)terbium
• Synonyms: Tris(tetramethylcyclopentadienyl)terbium(III); 三(四甲基环戊二烯基)铽(III)

Database IDs

• CAS Number: 148607-25-4
• MDL Number: MFCD02093784
• PubChem SID: 162244225; 24874466
• PubChem CID: 71311439

CALCULATED PROPERTIES

• Acid pKa: 13.193952
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7976
• LogD (pH = 7.4): 4.7976
• Log P: 4.7976
• Molar Refractivity: 123.3417 cm^3
• Polarizability: 52.71827 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 175 °C(lit.)
• Flash Point: 149 °F; 65 °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): C27H39Tb

DETAILS

Sigma Aldrich - 525065

General description
Atomic number of base material: 65 Terbium
Packaging
1 g in ampule