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1,1′-Dibenzoylferrocene
CAS: 12180-80-2 | C24H18FeO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12180-80-2
Molecular Formula:
C24H18FeO2
Molecular Mass:
394.25 g/mol
Names and Synonyms:
1,1′-Dibenzoylferrocene
Ferrocene, 1,1′-dibenzoyl-
Ketone, cyclopentadienyl phenyl, iron deriv.
Ketone, cyclopentadienyl phenyl, Fe deriv.
1,1′-Dibenzoylferrocene
Dibenzoylferrocene
NSC 223086
Iron, bis(benzoylcyclopentadienyl)-
Identifiers:
SMILES:
O=C(c1ccccc1)c1cc[cH-]c1.O=C(c1ccccc1)c1cc[cH-]c1.[Fe+2]
InChI:
InChI=1S/2C12H9O.Fe/c2*13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;/h2*1-9H;/q2*-1;+2
Key Properties
Melting Point
105-106 °C
CAS Common Chemistry
Density
1.42 g/cm³
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 | 394.25 g/mol | CAS Common Chemistry |
| 394.2510000000001 g/mol | RDKit | |
| 394.065617316 g/mol | RDKit | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.42 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=1C=CC=CC1)[C-]23[CH]4=[CH]5[CH]6=[CH]2[Fe+2]56789%1043[CH]=%11[CH]%10=[CH]9[C-]8(C(=O)C=%12C=CC=CC%12)[CH]%117 | CAS Common Chemistry |
| InChI | InChI=1S/2C12H9O.Fe/c2*13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;/h2*1-9H;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=RFFFQOLCTAEBMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105-106 °C | CAS Common Chemistry |
| Name | 1,1′-Dibenzoylferrocene | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 5.270500000000004 | RDKit |
| Molar Refractivity | 103.81900000000002 | RDKit |
