λ1-thallanylium cyclopenta-2,4-dien-1-ide

• ChemBase ID: 126812
• Molecular Formular: C5H5Tl
• Molecular Mass: 269.4765
• Monoisotopic Mass: 270.01355216
• SMILES: [CH-]1C=CC=C1.[Tl+]
• Canonical SMILES: [CH-]1C=CC=C1.[Tl+]
• InChI: InChI=1S/C5H5.Tl/c1-2-4-5-3-1;/h1-5H;/q-1;+1
• InChIKey: CVEQRUADOXXBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-thallanylium cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^1-thallanylium cyclopentadienide
• Synonyms: Thallium cyclopentadienide; (η5-Cyclopentadienyl)thallium; Cyclopentadienylthallium; Cyclopentadienylthallium; NSC 114719; Thallous cyclopentadienide; Thallium(I) cyclopentadienide; 环戊二烯铊(I)

Database IDs

• CAS Number: 34822-90-7
• EC Number: 252-229-2
• MDL Number: MFCD00134141
• PubChem SID: 24849520; 162221139
• PubChem CID: 15256698
• Chemspider ID: 24721800
• Wikipedia Title: Cyclopentadienylthallium

CALCULATED PROPERTIES

• Acid pKa: 16.226988
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.499
• LogD (pH = 7.4): 1.499
• Log P: 2.248
• Molar Refractivity: 21.715 cm^3
• Polarizability: 8.791516 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Light yellow solid
• Melting Point: 300 °C(lit.); 300°C

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 1707
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/28-33-51/53; R26/28, R33, R36/37/38
• Safety Statements: 13-28-45-61; S13, S28, S45
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• NFPA704:
  

  0

  3

  0
• GHS Hazard statements: H300-H330-H373-H411
• GHS Precautionary statements: P260-P264-P273-P284-P301 + P310-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1707 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Grade: technical grade
• Empirical Formula (Hill Notation): C5H5Tl

DETAILS

Sigma Aldrich - 337870

Application
Reagent in preparation of
• η5-Cyclopentadienylpalladium(II) complexes as catalysts for vinyl addition polymerization and copolymerization reactions1
• Versatile carbon ligands via oxidative cyclization2
• Isomeric dinuclear dicyclopentadienyl Ti chloride complexes containing bridging cyclopentadienylsiloxo ligands with Me Li and Lewis acids3
• Bromide complexes of the triple-decker type4
• Naphthylazo cyclopalladates via regiospecific naphthyl carbon-hydrogen bond activation5Reactant fro:
• Selective reduction of the U3+ metallocene amidinate6

Sigma Aldrich - 155349

Packaging
10, 50 g in glass bottle
Application
Reagent in preparation of
• η5-Cyclopentadienylpalladium(II) complexes as catalysts for vinyl addition polymerization and copolymerization reactions1
• Versatile carbon ligands via oxidative cyclization2
• Isomeric dinuclear dicyclopentadienyl Ti chloride complexes containing bridging cyclopentadienylsiloxo ligands with Me Li and Lewis acids3
• Bromide complexes of the triple-decker type4
• Naphthylazo cyclopalladates via regiospecific naphthyl carbon-hydrogen bond activation5Reactant fro:
• Selective reduction of the U3+ metallocene amidinate6