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Molecule
Titanocene Dichloride
CAS: 1271-19-8 · C10H10Cl2Ti
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1271-19-8
- Molecular Formula
- C10H10Cl2Ti
- Molecular Mass
- 248.96 g/mol
Identifiers
CAS Registry Number
1271-19-8
SMILES
[Cl-].[Cl-].[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
InChI Key
YMNCCEXICREQQV-UHFFFAOYSA-L
InChI
InChI=1S/2C5H5.2ClH.Ti/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2
Names and Synonyms
- Titanocene Dichloride Common Name
- Titanium, dichlorobis(η5-2,4-cyclopentadien-1-yl)- Synonym
- Titanium, dichlorodi-π-cyclopentadienyl- Synonym
- Dicyclopentadienyltitanium(IV) dichloride Synonym
- Dichlorobis(η5-2,4-cyclopentadien-1-yl)titanium Synonym
- Bis(cyclopentadienyl)titanium dichloride Synonym
- Dicyclopentadienyltitanium dichloride Synonym
- Dichlorodicyclopentadienyltitanium Synonym
- Titanocene dichloride Synonym
- Bis(π-cyclopentadienyl)titanium dichloride Synonym
- Dichlorodi-π-cyclopentadienyltitanium Synonym
- Dichlorotitanocene Synonym
- Dicyclopentadienyldichlorotitanium Synonym
- Dichlorobis(π-cyclopentadienyl)titanium Synonym
- Bis(η5-cyclopentadienyl)titanium dichloride Synonym
- Dichlorobis(η5-cyclopentadienyl)titanium Synonym
- Dichlorobis(cyclopentadienyl)titanium Synonym
- Dichlorobis(1,3-cyclopentadiene)titanium Synonym
- Bis(cyclopentadienyl)dichlorotitanium Synonym
- NSC 78453 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.96 g/mol | CAS Common Chemistry |
| 248.96300000000005 g/mol | RDKit | |
| 248.963 g/mol | RDKit | |
| 257.021 g/mol | chempirical lib | |
| 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 |
| 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 |
| -3.1835 | RDKit | |
| Molar Refractivity | 44.07000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 247.96390198 g/mol | RDKit |
| Boiling Point | 138-140 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 248.96 g/mol; density = 1.600 g/mL. Edit any field — others recompute live.
