cyclopenta-2,4-dien-1-ide; trichlorotitaniumylium

• ChemBase ID: 148323
• Molecular Formular: C5H5Cl3Ti
• Molecular Mass: 219.3192
• Monoisotopic Mass: 217.8936295
• SMILES: C1=C[CH-]C=C1.Cl[Ti+](Cl)Cl
• Canonical SMILES: [CH-]1C=CC=C1.Cl[Ti+](Cl)Cl
• InChI: InChI=1S/C5H5.3ClH.Ti/c1-2-4-5-3-1;;;;/h1-5H;3*1H;/q-1;;;;+4/p-3
• InChIKey: QOXHZZQZTIGPEV-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopenta-2,4-dien-1-ide; trichlorotitaniumylium
• IUPAC Traditional name: cyclopentadienide; trichlorotitaniumylium
• Synonyms: CpTiCl3; Cyclopentadienyltitanium(IV) trichloride; 三氯一茂钛

Database IDs

• CAS Number: 1270-98-0
• MDL Number: MFCD00003724
• PubChem SID: 162242499; 24854059
• PubChem CID: 79152

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

• Melting Point: 210 °C (dec.)(lit.)

Safety Information

• RTECS: XR1927300
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-28.1-36/37/39-45; 26-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• 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 3261 8/PG 2

Product Information

• Purity: ≥97.0% (AT); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C5H5Cl3Ti

DETAILS

Sigma Aldrich - 234834

Application
Precusor for cyclopentadienyltitanium(IV) complexes, and used as catalysts for alkene polymerizations
Packaging
1, 5 g in glass bottle