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Ferrocenecarboxylic Acid
CAS: 1271-42-7 | C11H10FeO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1271-42-7
Molecular Formula:
C11H10FeO2
Molecular Mass:
230.04 g/mol
Names and Synonyms:
Ferrocenecarboxylic Acid
Ferrocene, carboxy-
Ferrocenecarboxylic acid
Iron, (carboxycyclopentadienyl)cyclopentadienyl-
Cyclopentadienecarboxylic acid, cyclopentadienyliron deriv.
Ferrocenoic acid
Ferrocenemonocarboxylic acid
Carboxyferrocene
Carboxylferrocene
Ferrocenylcarboxylic acid
NSC 97552
Identifiers:
SMILES:
O=C(O)c1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
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
Key Properties
Melting Point
>200 °C @ Solvent: Acetic acid
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 | 230.04 g/mol | CAS Common Chemistry |
| 230.04399999999998 g/mol | RDKit | |
| 230.00301706 g/mol | RDKit | |
| 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 |
| Ferrocenecarboxylic 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 |
| Molar Refractivity | 51.02930000000003 | RDKit |
