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1,1'-Ferrocenedicarboxylic Acid
CAS: 1293-87-4 | C12H10FeO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1293-87-4
Molecular Formula:
C12H10FeO4
Molecular Mass:
274.05 g/mol
Names and Synonyms:
1,1'-Ferrocenedicarboxylic Acid
Ferrocene, 1,1′-dicarboxy-
1,1′-Ferrocenedicarboxylic acid
Cyclopentadienecarboxylic acid, iron deriv.
Cyclopentadienecarboxylic acid, Fe deriv.
1,1′-Dicarboxyferrocene
1,1′-Biscarboxylferrocene
1,1′-Bis(carboxy)ferrocene
Ferrocenedicarboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccc[cH-]1.O=C(O)c1ccc[cH-]1.[Fe+2]
InChI:
InChI=1S/2C6H5O2.Fe/c2*7-6(8)5-3-1-2-4-5;/h2*1-4H,(H,7,8);/q2*-1;+2
Key Properties
Melting Point
>300 °C (decomp)
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 | 274.05 g/mol | CAS Common Chemistry |
| 274.053 g/mol | RDKit | |
| 273.9928463 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,1%27-Ferrocenedicarboxylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)[C-]12[CH]3=[CH]4[CH]5=[CH]1[Fe+2]45678932[CH]=%10[CH]9=[CH]8[C-]7(C(=O)O)[CH]%106 | CAS Common Chemistry |
| InChI | InChI=1S/2C6H5O2.Fe/c2*7-6(8)5-3-1-2-4-5;/h2*1-4H,(H,7,8);/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=LDSUEKXPKCHROT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C (decomp) | CAS Common Chemistry |
| Name | 1,1′-Ferrocenedicarboxylic acid | CAS Common Chemistry |
| 1,1'-Ferrocenedicarboxylic acid | CAS Common Chemistry | |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.2049000000000003 | RDKit |
| Molar Refractivity | 57.98860000000002 | RDKit |
