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1,1′-Diacetylferrocene
CAS: 1273-94-5 | C14H14FeO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1273-94-5
Molecular Formula:
C14H14FeO2
Molecular Mass:
270.11 g/mol
Names and Synonyms:
1,1′-Diacetylferrocene
Ferrocene, 1,1′-diacetyl-
Iron, bis(cyclopentadienyl methyl ketone)-
1,1′-Diacetylferrocene
DAF
NSC 16677
NSC 511707
Bis(η5-acetylcyclopentadienyl)iron
Diacetylferrocene
Identifiers:
SMILES:
CC(=O)[c-]1cccc1.CC(=O)[c-]1cccc1.[Fe+2]
InChI:
InChI=1S/2C7H7O.Fe/c2*1-6(8)7-4-2-3-5-7;/h2*2-5H,1H3;/q2*-1;+2
Key Properties
Melting Point
127-127.5 °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 | 270.11 g/mol | CAS Common Chemistry |
| 270.109 g/mol | RDKit | |
| 270.034317188 g/mol | RDKit | |
| Canonical SMILES | O=C(C)[C-]12[CH]3=[CH]4[CH]5=[CH]1[Fe+2]45678932[CH]=%10[CH]9=[CH]8[C-]7(C(=O)C)[CH]%106 | CAS Common Chemistry |
| InChI | InChI=1S/2C7H7O.Fe/c2*1-6(8)7-4-2-3-5-7;/h2*2-5H,1H3;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=WDKIARLEQFHVKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-127.5 °C | CAS Common Chemistry |
| Name | 1,1′-Diacetylferrocene | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.213700000000002 | RDKit |
| Molar Refractivity | 64.07900000000004 | RDKit |
