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Decamethyltitanocene Dichloride
CAS: 11136-36-0 | C20H30Cl2Ti
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
11136-36-0
Molecular Formula:
C20H30Cl2Ti
Molecular Mass:
389.23 g/mol
Names and Synonyms:
Decamethyltitanocene Dichloride
Titanium, dichlorobis[(1,2,3,4,5-η)-1,2,3,4,5-pentamethyl-2,4-cyclopentadien-1-yl]-
1,3-Cyclopentadiene, 1,2,3,4,5-pentamethyl-, titanium complex
Dichlorobis[(1,2,3,4,5-η)-1,2,3,4,5-pentamethyl-2,4-cyclopentadien-1-yl]titanium
Dichlorobis(pentamethylcyclopentadienyl)titanium
Dichlorobis(η5-pentamethylcyclopentadienyl)titanium
Permethyltitanocene dichloride
Bis(Pentamethylcyclopentadienyl)titanium dichloride
Decamethyltitanocene dichloride
Bis(η5-pentamethylcyclopentadienyl)titanium dichloride
Identifiers:
SMILES:
Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.[Cl-].[Cl-].[Ti+4]
InChI:
InChI=1S/2C10H15.2ClH.Ti/c2*1-6-7(2)9(4)10(5)8(6)3;;;/h2*1-5H3;2*1H;/q2*-1;;;+4/p-2
Key Properties
Melting Point
190 °C (decomp)
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 | 389.23 g/mol | CAS Common Chemistry |
| 389.233 g/mol | RDKit | |
| 388.12040262 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Decamethyltitanocene_dichloride | CAS Common Chemistry |
| Canonical SMILES | [Cl-][Ti+4]12345678([Cl-])(C=9(C)C4(C)=C3(C)[C-]2(C)C91C)C=%10(C)C8(C)=C7(C)[C-]6(C)C%105C | CAS Common Chemistry |
| InChI | InChI=1S/2C10H15.2ClH.Ti/c2*1-6-7(2)9(4)10(5)8(6)3;;;/h2*1-5H3;2*1H;/q2*-1;;;+4/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=LFMFRUBOWDXPAI-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 190 °C (decomp) | CAS Common Chemistry |
| Name | Bis(Pentamethylcyclopentadienyl)titanium dichloride | CAS Common Chemistry |
| Decamethyltitanocene dichloride | CAS Common Chemistry | |
| Heavy Atom Count | 23 | 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 | -0.09929999999999684 | RDKit |
| Molar Refractivity | 91.44000000000005 | RDKit |
