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Molecule
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
Identifiers
CAS Registry Number
1272-44-2
SMILES
O=C(c1ccccc1)c1cc[cH-]c1.[Fe+2].c1cc[cH-]c1
InChI Key
PWUMGRPMAGSFJU-UHFFFAOYSA-N
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
Names and Synonyms
- Benzoylferrocene Synonym
- Ferrocene, benzoyl- Synonym
- Ketone, ferrocenyl phenyl Synonym
- Iron, (benzoylcyclopentadienyl)cyclopentadienyl- Synonym
- Benzoylferrocene Synonym
- Monobenzoylferrocene Synonym
- Methanone, ferrocenylphenyl- Synonym
- Ferrecenophenone Synonym
- Benzoyldicyclopentadienyliron Synonym
- Ferrocenyl phenyl ketone Synonym
- 1-Benzoylferrocene Synonym
- Ferrocenyl(phenyl)methanone Synonym
- NSC 54800 Synonym
- Phenyl ferrocenyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.14 g/mol | CAS Common Chemistry |
| 290.14300000000003 g/mol | RDKit | |
| 290.143 g/mol | RDKit | |
| 296.191 g/mol | chempirical lib | |
| 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 |
| 4.0395 | RDKit | |
| 3.79 | chempirical lib | |
| Molar Refractivity | 73.94450000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 290.039402568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 290.14 g/mol; density = 1.510 g/mL. Edit any field — others recompute live.
