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Molecule
1,1′-Dimethylferrocene
CAS: 1291-47-0 · C12H14Fe
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1291-47-0
- Molecular Formula
- C12H14Fe
- Molecular Mass
- 214.09 g/mol
Identifiers
CAS Registry Number
1291-47-0
SMILES
Cc1ccc[cH-]1.Cc1ccc[cH-]1.[Fe+2]
InChI Key
YTOVAWUSMUMHIM-UHFFFAOYSA-N
InChI
InChI=1S/2C6H7.Fe/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;/q2*-1;+2
Names and Synonyms
- 1,1′-Dimethylferrocene Synonym
- Ferrocene, 1,1′-dimethyl- Synonym
- Iron, bis(methylcyclopentadienyl)- Synonym
- 1,1′-Dimethylferrocene Synonym
- Bis(methylcyclopentadienyl)iron Synonym
- Dimethylferrocene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.09 g/mol | CAS Common Chemistry |
| 214.089 g/mol | RDKit | |
| 218.121 g/mol | chempirical lib | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2349 g/cm3 @ 35 °C | CAS Common Chemistry | |
| Canonical SMILES | C[C-]12[CH]3=[CH]4[CH]5=[CH]1[Fe+2]45678932[CH]=%10[CH]9=[CH]8[C-]7(C)[CH]%106 | CAS Common Chemistry |
| InChI | InChI=1S/2C6H7.Fe/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=YTOVAWUSMUMHIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34-35 °C | CAS Common Chemistry |
| Name | 1,1′-Dimethylferrocene | 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 | 3.425340000000002 | RDKit |
| 3.4253 | RDKit | |
| 3.5 | chempirical lib | |
| Molar Refractivity | 53.54400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 214.04448794799998 g/mol | RDKit |
| Boiling Point | 70-80 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 214.09 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
