Back to Search
Molecule
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
Identifiers
CAS Registry Number
10041-06-2
SMILES
CC(=O)c1ccc(-n2ccnc2)cc1
InChI Key
GAIQQJIMVVUTQN-UHFFFAOYSA-N
InChI
InChI=1S/C11H10N2O/c1-9(14)10-2-4-11(5-3-10)13-7-6-12-8-13/h2-8H,1H3
Names and Synonyms
- 1-[4-(1H-Imidazol-1-Yl)Phenyl]Ethanone Systematic Name
- Ethanone, 1-[4-(1H-imidazol-1-yl)phenyl]- Synonym
- Acetophenone, 4′-imidazol-1-yl- Synonym
- 1-[4-(1H-Imidazol-1-yl)phenyl]ethanone Synonym
- Ro 22-3581 Synonym
- 4′-Imidazolylacetophenone Synonym
- N-(4-Acetylphenyl)imidazole Synonym
- p-Imidazol-1-ylacetophenone Synonym
- 1-[4-(1-Imidazolyl)phenyl]ethan-1-one Synonym
- 4-(1-Imidazolyl)acetophenone Synonym
- 4-(1H-Imidazol-1-yl)acetophenone Synonym
- 1-(4-Imidazol-1-yl-phenyl)ethanone Synonym
- 1-(4-Acetylphenyl)-1H-imidazole Synonym
- 1-(4-(1H-Imidazol-1-yl)phenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.21 g/mol | CAS Common Chemistry |
| 186.214 g/mol | RDKit | |
| 187.222 g/mol | chempirical lib | |
| 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 |
| 2 | 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 186.07931294 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 186.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10N2O.
