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Molecule
Ferrocene, 1,1′-Diethyl-
CAS: 1273-97-8 · C14H18Fe
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1273-97-8
- Molecular Formula
- C14H18Fe
- Molecular Mass
- 242.14 g/mol
Identifiers
CAS Registry Number
1273-97-8
SMILES
CCc1ccc[cH-]1.CCc1ccc[cH-]1.[Fe+2]
InChI Key
CJCVWCLJWGEOOG-UHFFFAOYSA-N
InChI
InChI=1S/2C7H9.Fe/c2*1-2-7-5-3-4-6-7;/h2*3-6H,2H2,1H3;/q2*-1;+2
Names and Synonyms
- Ferrocene, 1,1′-Diethyl- Synonym
- Iron, bis(ethylcyclopentadienyl)- Synonym
- Ferrocene, 1,1′-diethyl- Synonym
- 1,1′-Diethylferrocene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.14 g/mol | CAS Common Chemistry |
| 242.143 g/mol | RDKit | |
| 246.175 g/mol | chempirical lib | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1787 g/cm3 @ 20 °C | 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 |
| 3.9333 | RDKit | |
| 4.28 | chempirical lib | |
| Molar Refractivity | 62.82600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 242.07578807599998 g/mol | RDKit |
| Boiling Point | 123-124 °C @ 5.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 242.14 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
