Back to Search
Benzoylferrocene
CAS: 1272-44-2 | C17H14FeO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1272-44-2
Molecular Formula:
C17H14FeO
Molecular Mass:
290.14 g/mol
Names and Synonyms:
Benzoylferrocene
Ferrocene, benzoyl-
Ketone, ferrocenyl phenyl
Iron, (benzoylcyclopentadienyl)cyclopentadienyl-
Benzoylferrocene
Monobenzoylferrocene
Methanone, ferrocenylphenyl-
Ferrecenophenone
Benzoyldicyclopentadienyliron
Ferrocenyl phenyl ketone
1-Benzoylferrocene
Ferrocenyl(phenyl)methanone
NSC 54800
Phenyl ferrocenyl ketone
Identifiers:
SMILES:
O=C(c1ccccc1)c1cc[cH-]c1.[Fe+2].c1cc[cH-]c1
InChI:
InChI=1S/C12H9O.C5H5.Fe/c13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;1-2-4-5-3-1;/h1-9H;1-5H;/q2*-1;+2
Key Properties
Melting Point
108-109 °C @ Solvent: Hexane
CAS Common Chemistry
Density
1.51 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 | 290.14 g/mol | CAS Common Chemistry |
| 290.14300000000003 g/mol | RDKit | |
| 290.039402568 g/mol | RDKit | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.507 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]789%105643[CH]=%11[CH]%10=[CH]9[CH-]8[CH]%117 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9O.C5H5.Fe/c13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;1-2-4-5-3-1;/h1-9H;1-5H;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=PWUMGRPMAGSFJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-109 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Benzoylferrocene | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.039500000000003 | RDKit |
| Molar Refractivity | 73.94450000000003 | RDKit |
