Dichlorobis(?-cyclopentadienyl)titan

Bis(cyclopentadienyl)titanium(IV) chloride

HCID 416358CAS 1271-19-8

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Grundinformationen

Standard-SMILES: [Cl][Ti][Cl].[c-]1[c-][c-][cH-][c-]1.[c-]1[c-][c-][cH-][c-]1
InChIKey: DYUFLUNZOBVZGN-UHFFFAOYSA-L
Summenformel: C10H2Cl2Ti-10
Durchschnittliche Molmasse: 240,89 g/mol

Namen und Bezeichner

Bevorzugter Name: Bis(cyclopentadienyl)titanium(IV) chloride
IUPAC: bis(cyclopenta-1,3-diene);dichlorotitanium
Lokaler Name: Dichlorobis(?-cyclopentadienyl)titan
Englischer Name: Titanocene dichloride
Summenformel: C10H10Cl2Ti
Molmasse: 248.96

Namen und Synonyme

NSC78453s10411WLN: L50J 0-TI-GG- 0L50JDichlorobis(.eta.(5)-cyclopentadienyl)titaniumBIS(CYCLOPENTADIENYL)TITANIUM(IV) CHLORIDECp2TiCl2BIS(CYCLOPENTADIENYL)TITANIUM DICHLORIDETDCDichlorotitanoceneBIS(CYCLOPENTADIENYL)TITANIUM(IV) DICHLORIDENCI-C04502titanium(2+)

Weitere Namen anzeigen

)titanium dichLtitaniumferroceneTitanocene dichlorid

Datenbank-Bezeichner

CAS: 1271-19-8
PubChem CID: 416358

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 0 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 10
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: -10
Komplexität: 163

Physikochemische Eigenschaften

Schmelzpunkt: 260 · 260-280 °C (dec.)(lit.)
Siedepunkt: 355.52 °C · 355.52°C (estimate)
Dichte: 1.6 g/mL · 1.6 g/mL at 25 °C(lit.)
Dampfdruck: 0.002 Pa · 0.002Pa at 25℃
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: 2 O, · slightly soluble in H2O, benzene; soluble in chloroform,ethanol, toluene
Aggregatzustand: crystal
Wichte: 1.6 · 1.6
Farbe: red
Wasserlöslichkeit: slow decomposition
Merck: 14 · 14,9482
Stabilität: Stable. Incompatible with strong oxidizing agents. Decomposes in water. Moisture sensitive.
InChI: 1S/2C5H5.2ClH.Ti/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q;;;;+2/p-2
InChIKey: XKLWATAZDMHTSH-UHFFFAOYSA-L
SMILES: Cl[Ti]Cl.[CH]1[CH][CH][CH][CH]1.[CH]2[CH][CH][CH][CH]2
LogP: -1.35 at · -1.35 at 20℃
CAS Datenbank: 1271 · 1271-19-8(CAS DataBase Reference)
NIST chemische Informationen: Titanocene dichloride(1271-19-8)
EPA chemische Informationen: Titanocene dichloride (1271-19-8)

Sicherheit und Regulatorisches

Sicherheitsdaten

F: 8-10-21
wgk: 3
tsca: TSCA listed
ridadr: UN3261
hs_code: 29310095
RTECS-Nr.: XR2050000
risk_code: 37/38-61-40-34-33-36/37/38
Toxizität: Titanocene dichloride may cause skin and mucous membrane irritation. The LD50 in mice has been reported as 60 mg/kg (i.p.) and 180 mg/kg (i.v.). In the rat, the LD50 is 25 mg/kg (i.p.).
hazard_code: Xi,T
safety_code: 36-7/8-6A-45-36/37/39-26
hazard_class: 8
packing_group: II
Speicherklasse: 11 - Combustible Solids
Giftige Stoffe Daten: 1271-19-8(Hazardous Substances Data)
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Eye Dam. 1STOT SE 3

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungTitanocene dichloride is an organotitanium compound with the chemical formula (η5-C5H5)2TiCl2, often written as Cp2TiCl2, which is a common reagent in organometallic chemistry and organic synthesis. Cp2TiCl2 does not form a "sandwich" structure like ferrocene, but a tetrahedral structure due to its four ligands around a metal center. Because of its anti-tumor activity, it has been used in clinical trials as a chemotherapeutic agent.

VerwendenTitanocene dichloride is used as an experimental cancer chemotherapeutic agent. It is used as a research chemical, as a catalyst in Ziegler–Natta polymerization reactions, and as an implant material in orthopedics, oral surgery, and neurosurgery.This metallocene is a common reagent in organometallic and organic synthesis. Titanocene dichloride is used to prepare titanocene pentasulfide. Used as an anticancer drug.