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Molecule
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
Identifiers
CAS Registry Number
12093-10-6
SMILES
O=C[c-]1cccc1.[Fe+2].c1cc[cH-]c1
InChI Key
MQHZGUNMWQBVDK-UHFFFAOYSA-N
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
Names and Synonyms
- Ferrocenecarboxaldehyde Synonym
- Ferrocenecarboxaldehyde Synonym
- Ferrocene, formyl- Synonym
- Iron, cyclopentadienyl(formylcyclopentadienyl)- Synonym
- Formylferrocene Synonym
- Cyclopentadienecarboxaldehyde, cyclopentadienyliron deriv. Synonym
- Formyldicyclopentadienyliron Synonym
- Ferrocenecarbaldehyde Synonym
- 2-Ferrocenecarboxaldehyde Synonym
- Ferrocenylcarbaldehyde Synonym
- 1-Formylferrocene Synonym
- Ferrocenylcarboxaldehyde Synonym
- NSC 407052 Synonym
- Ferrocene-1-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.05 g/mol | CAS Common Chemistry |
| 214.04500000000002 g/mol | RDKit | |
| 214.045 g/mol | RDKit | |
| 220.093 g/mol | chempirical lib | |
| 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 |
| 2.621 | RDKit | |
| 2.76 | chempirical lib | |
| Molar Refractivity | 49.457500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 214.00810244 g/mol | RDKit |
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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| Shift (ppm) | DEPT | Assignment |
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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 = 214.05 g/mol. Edit any field — others recompute live.
