(1-tert-butylcyclopenta-2,4-dien-1-yl)lithium

• ChemBase ID: 137423
• Molecular Formular: C9H13Li
• Molecular Mass: 128.14052
• Monoisotopic Mass: 128.11772997
• SMILES: [Li]C1(C=CC=C1)C(C)(C)C
• Canonical SMILES: CC(C1([Li])C=CC=C1)(C)C
• InChI: InChI=1S/C9H13.Li/c1-9(2,3)8-6-4-5-7-8;/h4-7H,1-3H3
• InChIKey: UROXGIMUMKPQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-tert-butylcyclopenta-2,4-dien-1-yl)lithium
• IUPAC Traditional name: (1-tert-butylcyclopenta-2,4-dien-1-yl)lithium
• Synonyms: Lithium tert-butylcyclopentadienide; 叔丁基环戊二烯并二烯锂

Database IDs

• CAS Number: 50356-03-1
• MDL Number: MFCD02093630
• PubChem SID: 162231686
• PubChem CID: 12713396

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3332
• LogD (pH = 7.4): 2.3332
• Log P: 2.3332
• Molar Refractivity: 42.067 cm^3
• Polarizability: 17.350122 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273-277 °C(lit.)
• Flash Point: 17 °C; 62.6 °F

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 3396
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 11-14-34
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H261-H314
• GHS Precautionary statements: P210-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 3396 4.3/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Empirical Formula (Hill Notation): C9H13Li