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Ruthenocene
CAS: 1287-13-4 | C10H10Ru
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1287-13-4
Molecular Formula:
C10H10Ru
Molecular Mass:
231.26 g/mol
Names and Synonyms:
Ruthenocene
Ruthenocene
Ruthenium, di-π-cyclopentadienyl-
Ruthenium, dicyclopentadienyl-
Ruthenium, bis(η5-2,4-cyclopentadien-1-yl)-
Dicyclopentadienyl ruthenium
Bis(cyclopentadienyl)ruthenium
Bis(cyclopentadienyl)ruthenium(II)
Identifiers:
SMILES:
[Ru+2].c1cc[cH-]c1.c1cc[cH-]c1
InChI:
InChI=1S/2C5H5.Ru/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2
Key Properties
Melting Point
195.5 °C
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 | 231.26 g/mol | CAS Common Chemistry |
| 231.26000000000002 g/mol | RDKit | |
| 231.98259962 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ruthenocene | CAS Common Chemistry |
| Canonical SMILES | [CH]=12[CH]3=[CH]4[CH-]5[CH]1[Ru+2]23678945[CH]=%10[CH]9=[CH]8[CH-]7[CH]%106 | CAS Common Chemistry |
| InChI | InChI=1S/2C5H5.Ru/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=FZHCFNGSGGGXEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195.5 °C | CAS Common Chemistry |
| Name | Ruthenocene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.8085000000000013 | RDKit |
| Molar Refractivity | 44.07000000000003 | RDKit |
