lithium(1+) ion pentamethylcyclopenta-2,4-dien-1-ide

• ChemBase ID: 137463
• Molecular Formular: C10H15Li
• Molecular Mass: 142.1671
• Monoisotopic Mass: 142.13338003
• SMILES: [Li+].CC1=C([C-](C(=C1C)C)C)C
• Canonical SMILES: C[C-]1C(=C(C(=C1C)C)C)C.[Li+]
• InChI: InChI=1S/C10H15.Li/c1-6-7(2)9(4)10(5)8(6)3;/h1-5H3;/q-1;+1
• InChIKey: JKHHFMLVMPAENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion pentamethylcyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: lithium(1+) ion pentamethylcyclopenta-2,4-dien-1-ide
• Synonyms: Lithium pentamethylcyclopentadienide; 五甲基环戊二烯锂

Database IDs

• CAS Number: 51905-34-1
• MDL Number: MFCD00269823
• PubChem SID: 24869963; 162231725
• PubChem CID: 2734133

CALCULATED PROPERTIES

• Acid pKa: 16.574366
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7594643
• LogD (pH = 7.4): 2.7594643
• Log P: 4.3233
• Molar Refractivity: 46.921 cm^3
• Polarizability: 17.660542 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 3393
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 63-17-34
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H250-H261-H314-H361
• GHS Precautionary statements: P222-P231 + P232-P280-P305 + P351 + P338-P310-P422
• Personal Protective Equipment: Eyeshields, Faceshields, 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 3393 4.2/PG 1

Product Information

• Empirical Formula (Hill Notation): C10H15Li

DETAILS

Sigma Aldrich - 462306

Packaging
1, 5 g in glass bottle
Application

• Catalytic base in palladium-catalyzed cross-coupling reactions1