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Ferrocene, 1,1′-Diethyl-
CAS: 1273-97-8 | C14H18Fe
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1273-97-8
Molecular Formula:
C14H18Fe
Molecular Mass:
242.14 g/mol
Names and Synonyms:
Ferrocene, 1,1′-Diethyl-
Iron, bis(ethylcyclopentadienyl)-
Ferrocene, 1,1′-diethyl-
1,1′-Diethylferrocene
Identifiers:
SMILES:
CCc1ccc[cH-]1.CCc1ccc[cH-]1.[Fe+2]
InChI:
InChI=1S/2C7H9.Fe/c2*1-2-7-5-3-4-6-7;/h2*3-6H,2H2,1H3;/q2*-1;+2
Key Properties
Boiling Point
123-124 °C @ Press: 5.5 Torr
CAS Common Chemistry
Density
1.18 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 | 242.14 g/mol | CAS Common Chemistry |
| 242.143 g/mol | RDKit | |
| 242.07578807599998 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1787 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 123-124 °C @ Press: 5.5 Torr | CAS Common Chemistry |
| Canonical SMILES | CC[C-]12[CH]3=[CH]4[CH]5=[CH]1[Fe+2]45678932[CH]=%10[CH]9=[CH]8[C-]7(CC)[CH]%106 | CAS Common Chemistry |
| InChI | InChI=1S/2C7H9.Fe/c2*1-2-7-5-3-4-6-7;/h2*3-6H,2H2,1H3;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=CJCVWCLJWGEOOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ferrocene, 1,1′-diethyl- | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.9333000000000027 | RDKit |
| Molar Refractivity | 62.82600000000004 | RDKit |
