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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
Names and Synonyms:
1,1′-Dimethylferrocene
Ferrocene, 1,1′-dimethyl-
Iron, bis(methylcyclopentadienyl)-
1,1′-Dimethylferrocene
Bis(methylcyclopentadienyl)iron
Dimethylferrocene
Identifiers:
SMILES:
Cc1ccc[cH-]1.Cc1ccc[cH-]1.[Fe+2]
InChI:
InChI=1S/2C6H7.Fe/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;/q2*-1;+2
Key Properties
Boiling Point
70-80 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
34-35 °C
CAS Common Chemistry
Density
1.23 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 | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2349 g/cm3 @ Temp: 35 °C | CAS Common Chemistry | |
| Boiling Point | 70-80 °C @ Press: 2 Torr | 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 |
| Molar Refractivity | 53.54400000000003 | RDKit |
