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Molecule
Ferrocenecarboxylic Acid
CAS: 1271-42-7 · C11H10FeO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1271-42-7
- Molecular Formula
- C11H10FeO2
- Molecular Mass
- 230.04 g/mol
Identifiers
CAS Registry Number
1271-42-7
SMILES
O=C(O)c1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChI Key
BAJHDUZEIKRKAS-UHFFFAOYSA-N
InChI
InChI=1S/C6H5O2.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4H,(H,7,8);1-5H;/q2*-1;+2
Names and Synonyms
- Ferrocenecarboxylic Acid Synonym
- Ferrocene, carboxy- Synonym
- Ferrocenecarboxylic acid Synonym
- Iron, (carboxycyclopentadienyl)cyclopentadienyl- Synonym
- Cyclopentadienecarboxylic acid, cyclopentadienyliron deriv. Synonym
- Ferrocenoic acid Synonym
- Ferrocenemonocarboxylic acid Synonym
- Carboxyferrocene Synonym
- Carboxylferrocene Synonym
- Ferrocenylcarboxylic acid Synonym
- NSC 97552 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.04 g/mol | CAS Common Chemistry |
| 230.04399999999998 g/mol | RDKit | |
| 230.044 g/mol | RDKit | |
| 235.084 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ferrocenecarboxylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)[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/C6H5O2.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4H,(H,7,8);1-5H;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=BAJHDUZEIKRKAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >200 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | Ferrocenemonocarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.5067000000000004 | RDKit |
| 2.5067 | RDKit | |
| 2.35 | chempirical lib | |
| Molar Refractivity | 51.02930000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 230.00301706 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 230.04 g/mol. Edit any field — others recompute live.
