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1-(Trifluoroacetyl)Imidazole
CAS: 1546-79-8 | C5H3F3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1546-79-8
Molecular Formula:
C5H3F3N2O
Molecular Mass:
164.09 g/mol
Names and Synonyms:
1-(Trifluoroacetyl)Imidazole
Ethanone, 2,2,2-trifluoro-1-(1H-imidazol-1-yl)-
Imidazole, 1-(trifluoroacetyl)-
1H-Imidazole, 1-(trifluoroacetyl)-
2,2,2-Trifluoro-1-(1H-imidazol-1-yl)ethanone
N-(Trifluoroacetyl)imidazole
1-(Trifluoroacetyl)imidazole
NSC 151965
1-Trifluoroacetylimidazolium
2,2,2-Trifluoro-1-imidazol-1-ylethanone
2,2,2-Trifluoro-1-(1H-imidazol-1-yl)ethan-1-one
Identifiers:
SMILES:
O=C(n1ccnc1)C(F)(F)F
InChI:
InChI=1S/C5H3F3N2O/c6-5(7,8)4(11)10-2-1-9-3-10/h1-3H
Key Properties
Boiling Point
137-138 °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
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 | 164.09 g/mol | CAS Common Chemistry |
| 164.08599999999998 g/mol | RDKit | |
| 164.019747376 g/mol | RDKit | |
| Boiling Point | 137-138 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N1C=NC=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H3F3N2O/c6-5(7,8)4(11)10-2-1-9-3-10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SINBGNJPYWNUQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Trifluoroacetyl)imidazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 1.0856 | RDKit |
| Molar Refractivity | 28.908499999999997 | RDKit |
