Back to Search
Ferrocenecarboxaldehyde
CAS: 12093-10-6 | C11H10FeO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12093-10-6
Molecular Formula:
C11H10FeO
Molecular Mass:
214.05 g/mol
Names and Synonyms:
Ferrocenecarboxaldehyde
Ferrocenecarboxaldehyde
Ferrocene, formyl-
Iron, cyclopentadienyl(formylcyclopentadienyl)-
Formylferrocene
Cyclopentadienecarboxaldehyde, cyclopentadienyliron deriv.
Formyldicyclopentadienyliron
Ferrocenecarbaldehyde
2-Ferrocenecarboxaldehyde
Ferrocenylcarbaldehyde
1-Formylferrocene
Ferrocenylcarboxaldehyde
NSC 407052
Ferrocene-1-carboxaldehyde
Identifiers:
SMILES:
O=C[c-]1cccc1.[Fe+2].c1cc[cH-]c1
InChI:
InChI=1S/C6H5O.C5H5.Fe/c7-5-6-3-1-2-4-6;1-2-4-5-3-1;/h1-5H;1-5H;/q2*-1;+2
Key Properties
Melting Point
120 °C
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 | 214.05 g/mol | CAS Common Chemistry |
| 214.04500000000002 g/mol | RDKit | |
| 214.00810244 g/mol | RDKit | |
| Canonical SMILES | O=C[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/C6H5O.C5H5.Fe/c7-5-6-3-1-2-4-6;1-2-4-5-3-1;/h1-5H;1-5H;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=MQHZGUNMWQBVDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | Ferrocenecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.6210000000000004 | RDKit |
| Molar Refractivity | 49.457500000000024 | RDKit |
