trichloro(1H-inden-1-yl)titanium

• ChemBase ID: 150818
• Molecular Formular: C9H7Cl3Ti
• Molecular Mass: 269.37788
• Monoisotopic Mass: 267.90927956
• SMILES: c1ccc2c(c1)C=CC2[Ti](Cl)(Cl)Cl
• Canonical SMILES: Cl[Ti](C1C=Cc2c1cccc2)(Cl)Cl
• InChI: InChI=1S/C9H7.3ClH.Ti/c1-2-5-9-7-3-6-8(9)4-1;;;;/h1-7H;3*1H;/q;;;;+3/p-3
• InChIKey: CLIZITAPNWYUNM-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloro(1H-inden-1-yl)titanium
• IUPAC Traditional name: trichloro(1H-inden-1-yl)titanium
• Synonyms: Trichloro(indenyl)titanium(IV); 三氯化茚基钛

Database IDs

• CAS Number: 84365-55-9
• MDL Number: MFCD00269849
• PubChem SID: 162244978
• PubChem CID: 15302996

CALCULATED PROPERTIES

• Acid pKa: 16.587757
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2121
• LogD (pH = 7.4): 4.2121
• Log P: 4.2121
• Molar Refractivity: 57.1378 cm^3
• Polarizability: 23.999285 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• 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%
• Empirical Formula (Hill Notation): C9H7Cl3Ti

DETAILS

Sigma Aldrich - 479489

Packaging
1 g in glass bottle
Application
Catalyst for ethene-polymerization1Reactant for synthesis of:
• Titanium-tungsten heterobimetallic dinitrogen complexes for olefin polymerization2
• Titanium indenyldimethylamide complexes3
• Titanatranes containing substituents4