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Molecule
Petasis Reagent
CAS: 1271-66-5 · C12H16Ti
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1271-66-5
- Molecular Formula
- C12H16Ti
- Molecular Mass
- 208.13 g/mol
Identifiers
CAS Registry Number
1271-66-5
SMILES
[CH3-].[CH3-].[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
InChI Key
YNBJMIXWGPOBGE-UHFFFAOYSA-N
InChI
InChI=1S/2C5H5.2CH3.Ti/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H3;/q4*-1;+4
Names and Synonyms
- Petasis Reagent Synonym
- Titanium, bis(η5-2,4-cyclopentadien-1-yl)dimethyl- Synonym
- Titanium, di-π-cyclopentadienyldimethyl- Synonym
- Titanium, dicyclopentadienyldimethyl- Synonym
- Bis(η5-2,4-cyclopentadien-1-yl)dimethyltitanium Synonym
- Dicyclopentadienyldimethyltitanium Synonym
- Bis(cyclopentadienyl)dimethyltitanium Synonym
- Dicyclopentadienyldimethyltitanium(IV) Synonym
- Bis(η5-cyclopentadienyl)dimethyltitanium Synonym
- Bis(cyclopentadienyl)dimethyltitanium(IV) Synonym
- Bis(π-Cyclopentadienyl)dimethyltitanium Synonym
- Dimethyltitanocene Synonym
- Petasis reagent Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.13 g/mol | CAS Common Chemistry |
| 208.127 g/mol | RDKit | |
| 216.191 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Petasis_reagent | CAS Common Chemistry |
| Canonical SMILES | [CH3-][Ti+4]12345678([CH3-])([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/2C5H5.2CH3.Ti/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H3;/q4*-1;+4 | CAS Common Chemistry |
| InChI Key | InChIKey=YNBJMIXWGPOBGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyltitanocene | 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 | 3.709080000000003 | RDKit |
| 3.7091 | RDKit | |
| Molar Refractivity | 56.898000000000046 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 208.073146812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 208.13 g/mol. Edit any field — others recompute live.
