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Ethylferrocene
CAS: 1273-89-8 | C12H14Fe
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1273-89-8
Molecular Formula:
C12H14Fe
Molecular Mass:
214.09 g/mol
Names and Synonyms:
Ethylferrocene
Ferrocene, ethyl-
Iron, cyclopentadienyl(ethylcyclopentadienyl)-
Ethylferrocene
1-Ethylferrocene
Monoethylferrocene
Identifiers:
SMILES:
CCc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChI:
InChI=1S/C7H9.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h3-6H,2H2,1H3;1-5H;/q2*-1;+2
Key Properties
Boiling Point
108-109 °C @ Press: 5.5 Torr
CAS Common Chemistry
Density
1.25 g/cm³
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 | 214.09 g/mol | CAS Common Chemistry |
| 214.089 g/mol | RDKit | |
| 214.04448794799998 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.2469 g/cm3 @ Temp: 20.5 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethylferrocene | CAS Common Chemistry |
| Boiling Point | 108-109 °C @ Press: 5.5 Torr | CAS Common Chemistry |
| Canonical SMILES | CC[C-]12[CH]3=[CH]4[CH]5=[CH]1[Fe+2]67894532[CH]=%10[CH]9=[CH]8[CH-]7[CH]%106 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h3-6H,2H2,1H3;1-5H;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=FCNXGBYXGSKCDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethylferrocene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.3709000000000016 | RDKit |
| Molar Refractivity | 53.448000000000036 | RDKit |
