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Molecule
Acetylferrocene
CAS: 1271-55-2 · C12H12FeO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1271-55-2
- Molecular Formula
- C12H12FeO
- Molecular Mass
- 228.07 g/mol
Identifiers
CAS Registry Number
1271-55-2
SMILES
CC(=O)[c-]1cccc1.[Fe+2].c1cc[cH-]c1
InChI Key
SPKJCVZOZISLEI-UHFFFAOYSA-N
InChI
InChI=1S/C7H7O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-5H,1H3;1-5H;/q2*-1;+2
Names and Synonyms
- Acetylferrocene Synonym
- Ferrocene, acetyl- Synonym
- Ketone, ferrocenyl methyl Synonym
- Iron, (acetylcyclopentadienyl)cyclopentadienyl- Synonym
- Acetylferrocene Synonym
- Ethanone, 1-ferrocenyl- Synonym
- Acetoferrocene Synonym
- Monoacetylferrocene Synonym
- 1-Acetylferrocene Synonym
- Ferrocenyl methyl ketone Synonym
- (η5-Acetylcyclopentadienyl)(η5-cyclopentadienyl)iron Synonym
- 1-Ferrocenylethanone Synonym
- NSC 115511 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.07 g/mol | CAS Common Chemistry |
| 228.072 g/mol | RDKit | |
| 234.12 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetylferrocene | CAS Common Chemistry |
| Canonical SMILES | O=C(C)[C-]12[CH]3=[CH]4[CH]5=[CH]1[Fe+2]67894532[CH]=%10[CH]9=[CH]8[CH-]7[CH]%106 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-5H,1H3;1-5H;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=SPKJCVZOZISLEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C | CAS Common Chemistry |
| Name | Acetylferrocene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.0111000000000017 | RDKit |
| 3.0111 | RDKit | |
| 3.15 | chempirical lib | |
| Molar Refractivity | 54.074500000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| Exact Mass | 228.023752504 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
160
140
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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.
External Resources
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MW = 228.07 g/mol. Edit any field — others recompute live.
