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1-Ferrocenylethanol
CAS: 1277-49-2 | C12H14FeO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1277-49-2
Molecular Formula:
C12H14FeO
Molecular Mass:
230.09 g/mol
Names and Synonyms:
1-Ferrocenylethanol
Ferrocene, (1-hydroxyethyl)-
Ferrocenemethanol, α-methyl-
Iron, cyclopentadienyl[(1-hydroxyethyl)cyclopentadienyl]-
Ethanol, 1-ferrocenyl-
1-Ferrocenylethanol
(α-Hydroxyethyl)ferrocene
α-Ferrocenylethanol
NSC 162110
(1-Hydroxyethyl)ferrocene
(±)-1-Ferrocenylethanol
Identifiers:
SMILES:
CC(O)c1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
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
Key Properties
Melting Point
78-79 °C @ Solvent: Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.09 g/mol | CAS Common Chemistry |
| 230.088 g/mol | RDKit | |
| 230.03940256799999 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 54.70380000000004 | RDKit |
