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N,N-Dimethylaminomethylferrocene
CAS: 1271-86-9 | C13H17FeN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1271-86-9
Molecular Formula:
C13H17FeN
Molecular Mass:
243.13 g/mol
Names and Synonyms:
N,N-Dimethylaminomethylferrocene
Ferrocene, [(dimethylamino)methyl]-
Ferrocenemethylamine, N,N-dimethyl-
Iron, cyclopentadienyl[[(dimethylamino)methyl]cyclopentadienyl]-
[(Dimethylamino)methyl]ferrocene
N,N-Dimethylferrocenylmethylamine
α-Ferrocenyltrimethylamine
N,N-Dimethylaminomethylferrocene
N-Dimethylaminomethylferrocene
(Ferrocenylmethyl)dimethylamine
NSC 3432
Identifiers:
SMILES:
CN(C)Cc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChI:
InChI=1S/C8H12N.C5H5.Fe/c1-9(2)7-8-5-3-4-6-8;1-2-4-5-3-1;/h3-6H,7H2,1-2H3;1-5H;/q2*-1;+2
Key Properties
Boiling Point
91-92 °C @ Press: 0.45 Torr
CAS Common Chemistry
Melting Point
5.25-8.31 °C
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
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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 | 243.13 g/mol | CAS Common Chemistry |
| 243.13099999999997 g/mol | RDKit | |
| 243.07103704399998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N,N-Dimethylaminomethylferrocene | CAS Common Chemistry |
| Boiling Point | 91-92 °C @ Press: 0.45 Torr | CAS Common Chemistry |
| Canonical SMILES | N(C)(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/C8H12N.C5H5.Fe/c1-9(2)7-8-5-3-4-6-8;1-2-4-5-3-1;/h3-6H,7H2,1-2H3;1-5H;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=ISDNRMKSXGICTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.25-8.31 °C | CAS Common Chemistry |
| Name | N,N-Dimethylaminomethylferrocene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 2.8701000000000016 | RDKit |
| Molar Refractivity | 61.46100000000005 | RDKit |
