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Molecule
1,1'-Ferrocenedicarboxylic Acid
CAS: 1293-87-4 · C12H10FeO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1293-87-4
- Molecular Formula
- C12H10FeO4
- Molecular Mass
- 274.05 g/mol
Identifiers
CAS Registry Number
1293-87-4
SMILES
O=C(O)c1ccc[cH-]1.O=C(O)c1ccc[cH-]1.[Fe+2]
InChI Key
LDSUEKXPKCHROT-UHFFFAOYSA-N
InChI
InChI=1S/2C6H5O2.Fe/c2*7-6(8)5-3-1-2-4-5;/h2*1-4H,(H,7,8);/q2*-1;+2
Names and Synonyms
- 1,1'-Ferrocenedicarboxylic Acid Synonym
- Ferrocene, 1,1′-dicarboxy- Synonym
- 1,1′-Ferrocenedicarboxylic acid Synonym
- Cyclopentadienecarboxylic acid, iron deriv. Synonym
- Cyclopentadienecarboxylic acid, Fe deriv. Synonym
- 1,1′-Dicarboxyferrocene Synonym
- 1,1′-Biscarboxylferrocene Synonym
- 1,1′-Bis(carboxy)ferrocene Synonym
- Ferrocenedicarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.05 g/mol | CAS Common Chemistry |
| 274.053 g/mol | RDKit | |
| 278.085 g/mol | chempirical lib | |
| 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 |
| 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 |
| 2.2049 | RDKit | |
| Molar Refractivity | 57.98860000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 273.9928463 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 274.05 g/mol. Edit any field — others recompute live.
