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Molecule
Ferrocene
CAS: 102-54-5 · C10H10Fe
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 102-54-5
- Molecular Formula
- C10H10Fe
- Molecular Mass
- 186.03 g/mol
Identifiers
CAS Registry Number
102-54-5
SMILES
[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1
InChI Key
KTWOOEGAPBSYNW-UHFFFAOYSA-N
InChI
InChI=1S/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2
Names and Synonyms
- Ferrocene Common Name
- Ferrocene Synonym
- Di-2,4-cyclopentadien-1-yliron Synonym
- Dicyclopentadienyliron Synonym
- Iron, bis(η5-2,4-cyclopentadien-1-yl)- Synonym
- Iron bis(cyclopentadienide) Synonym
- Bis(cyclopentadienyl)iron Synonym
- Iron dicyclopentadienyl Synonym
- Bis(η-cyclopentadienyl)iron Synonym
- Di-π-cyclopentadienyl iron Synonym
- Ferrotsen Synonym
- Catane TM Synonym
- Bis(η5-cyclopentadienyl)iron Synonym
- NSC 2033 Synonym
- NSC 209798 Synonym
- NSC 44012 Synonym
- PLUTOcen G Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.03 g/mol | CAS Common Chemistry |
| 186.035 g/mol | RDKit | |
| 192.083 g/mol | chempirical lib | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.49 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ferrocene | CAS Common Chemistry |
| Boiling Point | 249 °C | CAS Common Chemistry |
| Canonical SMILES | [CH]=12[CH]3=[CH]4[CH-]5[CH]1[Fe+2]23678945[CH]=%10[CH]9=[CH]8[CH-]7[CH]%106 | CAS Common Chemistry |
| InChI | InChI=1S/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=KTWOOEGAPBSYNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173-174 °C | CAS Common Chemistry |
| Name | Ferrocene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.8085000000000013 | RDKit |
| 2.8085 | RDKit | |
| 2.96 | chempirical lib | |
| Molar Refractivity | 44.07000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 186.01318781999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 186.03 g/mol; density = 1.490 g/mL. Edit any field — others recompute live.
