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Molecule
1,1′-Dibenzoylferrocene
CAS: 12180-80-2 · C24H18FeO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12180-80-2
- Molecular Formula
- C24H18FeO2
- Molecular Mass
- 394.25 g/mol
Identifiers
CAS Registry Number
12180-80-2
SMILES
O=C(c1ccccc1)c1cc[cH-]c1.O=C(c1ccccc1)c1cc[cH-]c1.[Fe+2]
InChI Key
RFFFQOLCTAEBMA-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1′-Dibenzoylferrocene Synonym
- Ferrocene, 1,1′-dibenzoyl- Synonym
- Ketone, cyclopentadienyl phenyl, iron deriv. Synonym
- Ketone, cyclopentadienyl phenyl, Fe deriv. Synonym
- 1,1′-Dibenzoylferrocene Synonym
- Dibenzoylferrocene Synonym
- NSC 223086 Synonym
- Iron, bis(benzoylcyclopentadienyl)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.25 g/mol | CAS Common Chemistry |
| 394.2510000000001 g/mol | RDKit | |
| 394.251 g/mol | RDKit | |
| 400.299 g/mol | chempirical lib | |
| 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 |
| 5.2705 | RDKit | |
| Molar Refractivity | 103.81900000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 394.065617316 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 394.25 g/mol; density = 1.420 g/mL. Edit any field — others recompute live.
