Bis(cyclopentadienyl)titanium dichloride

Catalog Number	ACM1271198-1
CAS	1271-19-8
Structure
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	Titanocene dichloride;dichlorotitanocene;dichlorobis(1,3-cyclopentadiene)titaniumdichlorodicyclopentadienyltitanium;Bis(cyclopentadienyl)titanium(IV) dichloride;Di(cyclopentadienyl)titanium(IV) dichloride
Molecular Weight	248.96
Molecular Formula	C10H2Cl2Ti
Canonical 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,4H2;2*1H;/q2*-1;+4/p-2
InChI Key	JAGHDVYKBYUAFD-UHFFFAOYSA-L
Melting Point	287-289ºC
Purity	99%+
Density	1.6
Appearance	Red to brown solid
EC Number	215-035-9
Exact Mass	247.963896
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
MDL Number	MFCD00003723
Monoisotopic Mass	247.963896
Rotatable Bond Count	0
Topological Polar Surface Area	0 Ų