Bis(cyclopentadienyl)titanium Dichloride
Product Information
Molecular Formula
C10H10Cl2Ti
Molecular Weight
248.96
Description
Titanocene dichloride is the organotitanium compound with the formula (η5-C5H5)2TiCl2, commonly abbreviated as Cp2TiCl2. This metallocene is a common reagent in organometallic and organic synthesis. It exists as a bright red solid that slowly hydrolyzes in air. Cp2TiCl2 does not adopt the typical "sandwich" structure like ferrocene due to the 4 ligands around the metal centre, but rather takes on a distorted tetrahedral shape. It shows antitumour activity and was the first non-platinum complex to undergo clinical trials as a chemotherapy drug.
Synonyms
Bis(cyclopentadienyl)titanium Dichloride
IUPAC Name
cyclopenta-1,3-dienetitanium(4+)dichloride
SMILES
C1C=CC=[C-]1.C1C=CC=[C-]1.[Cl-].[Cl-].[Ti+4]
InChI
InChI=1S/2C5H5.2ClH.Ti/c2*1-2-4-5-3-1/h2*1-3H,4H22*1H/q2*-1+4/p-2
InChI Key
JAGHDVYKBYUAFD-UHFFFAOYSA-L
Melting Point
260-280 °C
Purity
99%
Density
1.6 g/mL (25 °C)
Solubility
Decomposes
Appearance
Orange to Brown to Dark red powder to crystal
Application
Used as polymerization catalyst with aluminum alkyls and as an experimental cancer chemotherapeutic agent.
Storage
Store in a cool, dry place. Store in a tightly closed container.
Stability
Stable. Incompatible with strong oxidizing agents. Decomposes in water. Moisture sensitive.
LogP
3.29540
Decomposition
When heated to decomposition it emits toxic fumes of /hydrogen chloride.
Safety Information
Hazards
H302+H312+H332:
Harmful if swallowed.
Harmful in contact with skin.
Harmful if inhaled.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Harmful if swallowed.
Harmful in contact with skin.
Harmful if inhaled.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P261:
Avoid breathing dust, fumes, gas, mist, vapours, spray. [As modified by IV ATP].
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352+P312:
IF ON SKIN:
Wash with plenty of soap and water.
Call a POISON CENTER or doctor/physician if you feel unwell.
P304+P340+P312:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Call a POISON CENTER or doctor/physician if you feel unwell.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
Avoid breathing dust, fumes, gas, mist, vapours, spray. [As modified by IV ATP].
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352+P312:
IF ON SKIN:
Wash with plenty of soap and water.
Call a POISON CENTER or doctor/physician if you feel unwell.
P304+P340+P312:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Call a POISON CENTER or doctor/physician if you feel unwell.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
0
Exact Mass
247.963896 g/mol
Monoisotopic Mass
247.963896 g/mol
Topological Polar Surface Area
0Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
163
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
5
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| US-2017157301-A1 | Leoligin derivatives as smooth muscle cell proliferation inhibitors | 2014-06-24 |
| ES-2672575-T3 | Hydrogenated polymers with a radial structure that have a core based on calixarenos and their use in lubricating compositions | 2014-04-17 |
| US-2012009513-A1 | Electrophotographic photoconductor, image forming apparatus, and process cartridge | 2010-07-07 |
| US-8518618-B2 | Electrophotographic photoconductor, image forming apparatus, and process cartridge | 2010-07-07 |
| HU-0402554-A2 | Condensed heterocyclic succinimide compounds, their use, a process for preparing their respective representatives and pharmaceutical compositions containing the compounds | 2001-12-19 |
| KR-20040086248-A | Fused heterocyclic succinimide compounds and analogs thereof, modulators of nuclear hormone receptor function | 2001-12-19 |
| FR-2811244-A1 | PROCESS FOR MANUFACTURING AN OXIDATION OR EPOXIDATION CATALYST BASED ON SILICON OXIDE AND A METAL | 2000-07-05 |
| WO-0202231-A1 | Process for manufacturing a catalyst | 2000-07-05 |
| JP-2000038410-A | Method for producing prepolymerized catalyst for olefin polymerization | 1998-07-24 |
| JP-H11140113-A | Solid olefin polymerization catalyst component and olefin polymerization method | 1997-09-03 |
