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1-[4-(1H-Imidazol-1-Yl)Phenyl]Ethanone
CAS: 10041-06-2 | C11H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10041-06-2
Molecular Formula:
C11H10N2O
Molecular Mass:
186.21 g/mol
Names and Synonyms:
1-[4-(1H-Imidazol-1-Yl)Phenyl]Ethanone
Ethanone, 1-[4-(1H-imidazol-1-yl)phenyl]-
Acetophenone, 4′-imidazol-1-yl-
1-[4-(1H-Imidazol-1-yl)phenyl]ethanone
Ro 22-3581
4′-Imidazolylacetophenone
N-(4-Acetylphenyl)imidazole
p-Imidazol-1-ylacetophenone
1-[4-(1-Imidazolyl)phenyl]ethan-1-one
4-(1-Imidazolyl)acetophenone
4-(1H-Imidazol-1-yl)acetophenone
1-(4-Imidazol-1-yl-phenyl)ethanone
1-(4-Acetylphenyl)-1H-imidazole
1-(4-(1H-Imidazol-1-yl)phenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(-n2ccnc2)cc1
InChI:
InChI=1S/C11H10N2O/c1-9(14)10-2-4-11(5-3-10)13-7-6-12-8-13/h2-8H,1H3
Key Properties
Melting Point
112-114 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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 |
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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 | 186.21 g/mol | CAS Common Chemistry |
| 186.214 g/mol | RDKit | |
| 186.07931294 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)N2C=NC=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H10N2O/c1-9(14)10-2-4-11(5-3-10)13-7-6-12-8-13/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GAIQQJIMVVUTQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-114 °C | CAS Common Chemistry |
| Name | 1-[4-(1H-Imidazol-1-yl)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 2.0749 | RDKit |
| Molar Refractivity | 53.56850000000003 | RDKit |
