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Molecule
(Pentamethylcyclopentadienyl)Titanium Trichloride
CAS: 12129-06-5 · C10H15Cl3Ti
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 12129-06-5
- Molecular Formula
- C10H15Cl3Ti
- Molecular Mass
- 289.46 g/mol
Identifiers
CAS Registry Number
12129-06-5
SMILES
Cc1c(C)c(C)[c-](C)c1C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChI Key
YUKSKFSLOUJYSV-UHFFFAOYSA-K
InChI
InChI=1S/C10H15.3ClH.Ti/c1-6-7(2)9(4)10(5)8(6)3;;;;/h1-5H3;3*1H;/q-1;;;;+4/p-3
Names and Synonyms
- (Pentamethylcyclopentadienyl)Titanium Trichloride Synonym
- Titanium, trichloro[(1,2,3,4,5-η)-1,2,3,4,5-pentamethyl-2,4-cyclopentadien-1-yl]- Synonym
- Titanium, trichloro(pentamethyl-π-cyclopentadienyl)- Synonym
- Titanium, trichloro(pentamethylcyclopentadienyl)- Synonym
- Trichloro[(1,2,3,4,5-η)-1,2,3,4,5-pentamethyl-2,4-cyclopentadien-1-yl]titanium Synonym
- (Pentamethylcyclopentadienyl)titanium trichloride Synonym
- (Pentamethylcyclopentadienyl)trichlorotitanium Synonym
- Trichloro(η5-pentamethylcyclopentadienyl)titanium Synonym
- Trichloro(pentamethylcyclopentadienyl)titanium Synonym
- (Pentamethylcyclopentadienyl)titanium(IV) trichloride Synonym
- (1,2,3,4,5-Pentamethylcyclopentadienyl)titanium trichloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.46 g/mol | CAS Common Chemistry |
| 289.456 g/mol | RDKit | |
| 296.503 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/(Pentamethylcyclopentadienyl)titanium_trichloride | CAS Common Chemistry |
| Canonical SMILES | [Cl-][Ti+4]1234([Cl-])([Cl-])C=5(C)C4(C)=C3(C)[C-]2(C)C51C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15.3ClH.Ti/c1-6-7(2)9(4)10(5)8(6)3;;;;/h1-5H3;3*1H;/q-1;;;;+4/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=YUKSKFSLOUJYSV-UHFFFAOYSA-K | CAS Common Chemistry |
| Melting Point | 225 °C | CAS Common Chemistry |
| Name | (Pentamethylcyclopentadienyl)titanium trichloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -6.042899999999998 | RDKit |
| -6.0429 | RDKit | |
| Molar Refractivity | 45.72000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 287.97187982 g/mol | RDKit |
| Boiling Point | 190-220 °C @ 4-7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 289.46 g/mol. Edit any field — others recompute live.
