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Petasis Reagent
CAS: 1271-66-5 | C12H16Ti
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1271-66-5
Molecular Formula:
C12H16Ti
Molecular Mass:
208.13 g/mol
Names and Synonyms:
Petasis Reagent
Titanium, bis(η5-2,4-cyclopentadien-1-yl)dimethyl-
Titanium, di-π-cyclopentadienyldimethyl-
Titanium, dicyclopentadienyldimethyl-
Bis(η5-2,4-cyclopentadien-1-yl)dimethyltitanium
Dicyclopentadienyldimethyltitanium
Bis(cyclopentadienyl)dimethyltitanium
Dicyclopentadienyldimethyltitanium(IV)
Bis(η5-cyclopentadienyl)dimethyltitanium
Bis(cyclopentadienyl)dimethyltitanium(IV)
Bis(π-Cyclopentadienyl)dimethyltitanium
Dimethyltitanocene
Petasis reagent
Identifiers:
SMILES:
[CH3-].[CH3-].[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
InChI:
InChI=1S/2C5H5.2CH3.Ti/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H3;/q4*-1;+4
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 | 208.13 g/mol | CAS Common Chemistry |
| 208.127 g/mol | RDKit | |
| 208.073146812 g/mol | RDKit | |
| 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 |
| Petasis reagent | 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 |
| Molar Refractivity | 56.898000000000046 | RDKit |
