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

• ChemBase ID: 136710
• Molecular Formular: C9H13Li
• Molecular Mass: 128.14052
• Monoisotopic Mass: 128.11772997
• SMILES: [Li+].CC1=C(C(=C([CH-]1)C)C)C
• Canonical SMILES: CC1=C(C)C(=C([CH-]1)C)C.[Li+]
• InChI: InChI=1S/C9H13.Li/c1-6-5-7(2)9(4)8(6)3;/h5H,1-4H3;/q-1;+1
• InChIKey: NUPLRAQJROXLAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: lithium(1+) ion 2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ide
• Synonyms: Lithium tetramethylcyclopentadienide; 四甲基环戊二烯锂

Database IDs

• CAS Number: 82061-21-0
• MDL Number: MFCD00269824
• PubChem SID: 162230980; 24871617
• PubChem CID: 10898734

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: true

PROPERTIES

Physical Property

• Melting Point: >350 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3391
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 17
• Safety Statements: 6-16-27-36/37/39
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H250
• GHS Precautionary statements: P222-P231-P422
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3391 4.2/PG 1

Product Information

• Linear Formula: LiC5H(CH3)4

DETAILS

Sigma Aldrich - 479438

Packaging
1 g in glass bottle
Application
Reactant for synthesis of:
• Cyclopentadienylphosphanes1
• Ansa-cyclopentadienyl-phenoxy titanium(IV) complexes2
• Titanium and zirconium complexes3
• Hafnocene catalysts4Reactant with SiH-functionalized cyclopentadienes5Reactant in the reduction of beta-diketiminato-titanium(III) complexes6