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Molecule
1-Ferrocenylethanol
CAS: 1277-49-2 · C12H14FeO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1277-49-2
- Molecular Formula
- C12H14FeO
- Molecular Mass
- 230.09 g/mol
Identifiers
CAS Registry Number
1277-49-2
SMILES
CC(O)c1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChI Key
YDZCBKCOBVVHFT-UHFFFAOYSA-N
InChI
InChI=1S/C7H9O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-6,8H,1H3;1-5H;/q2*-1;+2
Names and Synonyms
- 1-Ferrocenylethanol Synonym
- Ferrocene, (1-hydroxyethyl)- Synonym
- Ferrocenemethanol, α-methyl- Synonym
- Iron, cyclopentadienyl[(1-hydroxyethyl)cyclopentadienyl]- Synonym
- Ethanol, 1-ferrocenyl- Synonym
- 1-Ferrocenylethanol Synonym
- (α-Hydroxyethyl)ferrocene Synonym
- α-Ferrocenylethanol Synonym
- NSC 162110 Synonym
- (1-Hydroxyethyl)ferrocene Synonym
- (±)-1-Ferrocenylethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.09 g/mol | CAS Common Chemistry |
| 230.088 g/mol | RDKit | |
| 235.128 g/mol | chempirical lib | |
| Canonical SMILES | OC(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/C7H9O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-6,8H,1H3;1-5H;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=YDZCBKCOBVVHFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-79 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 1-Ferrocenylethanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.8618000000000015 | RDKit |
| 2.8618 | RDKit | |
| Molar Refractivity | 54.70380000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 230.03940256799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 230.09 g/mol. Edit any field — others recompute live.
