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Ferroceneacetic Acid
CAS: 1287-16-7 | C12H12FeO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1287-16-7
Molecular Formula:
C12H12FeO2
Molecular Mass:
244.07 g/mol
Names and Synonyms:
Ferroceneacetic Acid
Ferrocene, (carboxymethyl)-
Ferroceneacetic acid
Iron, [(carboxymethyl)cyclopentadienyl]cyclopentadienyl-
(Carboxymethyl)ferrocene
Cyclopentadieneacetic acid, cyclopentadienyliron deriv.
Ferrocenylacetic acid
NSC 128978
Identifiers:
SMILES:
O=C(O)Cc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChI:
InChI=1S/C7H7O2.C5H5.Fe/c8-7(9)5-6-3-1-2-4-6;1-2-4-5-3-1;/h1-4H,5H2,(H,8,9);1-5H;/q2*-1;+2
Key Properties
Melting Point
161 °C
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 | 244.07 g/mol | CAS Common Chemistry |
| 244.071 g/mol | RDKit | |
| 244.018667124 g/mol | RDKit | |
| Canonical SMILES | O=C(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/C7H7O2.C5H5.Fe/c8-7(9)5-6-3-1-2-4-6;1-2-4-5-3-1;/h1-4H,5H2,(H,8,9);1-5H;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=MOUVOWJUMAKBBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161 °C | CAS Common Chemistry |
| Name | Ferroceneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.435600000000001 | RDKit |
| Molar Refractivity | 55.40980000000003 | RDKit |
