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| CAS No.: | 1271-19-8 |
|---|---|
| Name: | Titanocene dichloride |
| Article Data: | 126 |
| Molecular Structure: | |
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|
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| Formula: | C10H10Cl2Ti |
| Molecular Weight: | 248.975 |
| Synonyms: | Dicyclopentadienyltitanium(IV)dichloride (6CI);Titanium, dichlorodi-p-cyclopentadienyl- (8CI);Bis(cyclopentadienyl)dichlorotitanium;Bis(cyclopentadienyl)titanium dichloride;Bis(h5-cyclopentadienyl)titanium dichloride;Bis(p-cyclopentadienyl)titaniumdichloride;Dichlorobis(1,3-cyclopentadiene)titanium;Dichlorobis(cyclopentadienyl)titanium;Dichlorobis(h5-2,4-cyclopentadien-1-yl)titanium;Dichlorobis(h5-cyclopentadienyl)titanium;Dichlorobis(p-cyclopentadienyl)titanium;Dichlorodi-p-cyclopentadienyltitanium;Dichlorodicyclopentadienyltitanium;Dichlorotitanocene;Dicyclopentadienyldichlorotitanium;Dicyclopentadienyltitanium dichloride;Bis(cyclopentadienyl)-Titaniumdichloride; |
| EINECS: | 215-035-9 |
| Density: | 1.6 g/mL at 25 °C(lit.) |
| Melting Point: | 287-289 °C |
| Boiling Point: | 41.5ºC at 760 mmHg |
| Solubility: | slow decomposition in water |
| Appearance: | red to brown solid |
| Hazard Symbols: |
 Xi, T
|
| Risk Codes: | 37/38-61-40-34-33-36/37/38 |
| Safety: | 36-7/8-6A-45-36/37/39-26 |
| Transport Information: | UN 3261 |
| PSA: | 0.00000 |
| LogP: | 3.29540 |
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Consensus Reports
Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.
Specification
Titanocene dichloride, with CAS number of 1271-19-8, can be called Titanocene dichloride; bis(cyclopentadienyl)dichlorotitanium; bis(eta(5)-cyclopentadienyl)titaniumdichloride; Bis(eta(sup5)-cyclopentadienyl)titanium dichloride; bis(eta(sup5)-cyclopentadienyl)titaniumdichloride; bis(eta5-Cyclopentadienyl) titanium dichloride. Titanocene dichloride is the organotitanium compound with the formula (η5-C5H5)2TiCl2, commonly abbreviated as Cp2TiCl2. It is used to prepare titanocene pentasulfide, a precursor to unusual alloptropes of sulfur and also investigated as an anticancer drug.
Physical properties about Titanocene dichloride are: (1)ACD/LogP: 1.787; (2)ACD/LogD (pH 5.5): 1.79; (3)ACD/LogD (pH 7.4): 1.79; (4)ACD/BCF (pH 5.5): 13.44; (5)ACD/BCF (pH 7.4): 13.44; (6)ACD/KOC (pH 5.5): 223.49; (7)ACD/KOC (pH 7.4): 223.49; (8)Boiling Point:41.5 °C at 760 mmHg; (9)Vapour Pressure: 418 mmHg at 25°C
Preparation of Titanocene dichloride: Titanocene dichloride continues to be prepared from titanium tetrachloride, in the same way as its original synthesis by Wilkinson and Birmingham:
2 NaC5H5 + TiCl4 → (C5H5)2TiCl2 + 2 NaCl
The reaction is conducted in THF. Work-up sometimes washing with hydrochloric acid to convert hydrolysis derivatives to the dichloride. Recrystallization from toluene forms acicular crystals.
Cp2TiCl2 can also be prepared by using freshly distilled cyclopentadiene:
2 C5H6 + TiCl4 → (C5H5)2TiCl2 + 2 HCl
This reaction is conducted under a nitrogen atmosphere and by using THF as solvent. The product is purified by soxhlet extraction using toluene as solvent.
When you are using this chemical, please be cautious about it as the following:
1. Wear suitable protective clothing;
2. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
3. Wear suitable protective clothing, gloves and eye/face protection;
4. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
You can still convert the following datas into molecular structure:
(1)InChI=1S/2C5H5.2ClH.Ti/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2;
(2)InChIKey=YMNCCEXICREQQV-UHFFFAOYSA-L;
(3)SmilesC=1C=C[CH-]C1.C=1C=C[CH-]C1.[Ti+2](Cl)Cl;
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 60mg/kg (60mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Progress Report for Contract No. PH-43-64-886, Submitted to the National Cancer Institute by The Institute of Chemical Biology, University of San Francisco. Vol. PH43-64-886, |
| mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00774, | |
| rat | LD50 | intraperitoneal | 25mg/kg (25mg/kg) | Progress Report for Contract No. PH-43-64-886, Submitted to the National Cancer Institute by The Institute of Chemical Biology, University of San Francisco. Vol. PH43-64-886, |