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Titanocene Dichloride
CAS: 1271-19-8 | C10H10Cl2Ti
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1271-19-8
Molecular Formula:
C10H10Cl2Ti
Molecular Mass:
248.96 g/mol
Names and Synonyms:
Titanocene Dichloride
Titanium, dichlorobis(η5-2,4-cyclopentadien-1-yl)-
Titanium, dichlorodi-π-cyclopentadienyl-
Dicyclopentadienyltitanium(IV) dichloride
Dichlorobis(η5-2,4-cyclopentadien-1-yl)titanium
Bis(cyclopentadienyl)titanium dichloride
Dicyclopentadienyltitanium dichloride
Dichlorodicyclopentadienyltitanium
Titanocene dichloride
Bis(π-cyclopentadienyl)titanium dichloride
Dichlorodi-π-cyclopentadienyltitanium
Dichlorotitanocene
Dicyclopentadienyldichlorotitanium
Dichlorobis(π-cyclopentadienyl)titanium
Bis(η5-cyclopentadienyl)titanium dichloride
Dichlorobis(η5-cyclopentadienyl)titanium
Dichlorobis(cyclopentadienyl)titanium
Dichlorobis(1,3-cyclopentadiene)titanium
Bis(cyclopentadienyl)dichlorotitanium
NSC 78453
Identifiers:
SMILES:
[Cl-].[Cl-].[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
InChI:
InChI=1S/2C5H5.2ClH.Ti/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2
Key Properties
Boiling Point
138-140 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
289 °C
CAS Common Chemistry
Density
1.60 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.96 g/mol | CAS Common Chemistry |
| 248.96300000000005 g/mol | RDKit | |
| 247.96390198 g/mol | RDKit | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.60 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Titanocene_dichloride | CAS Common Chemistry |
| Boiling Point | 138-140 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | [Cl-][Ti+4]12345678([Cl-])([CH]=9[CH]4=[CH]3[CH-]2[CH]91)[CH]=%10[CH]8=[CH]7[CH-]6[CH]%105 | CAS Common Chemistry |
| InChI | InChI=1S/2C5H5.2ClH.Ti/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=YMNCCEXICREQQV-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 289 °C | CAS Common Chemistry |
| Name | Titanocene dichloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -3.183499999999997 | RDKit |
| Molar Refractivity | 44.07000000000003 | RDKit |
