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Molecule
1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethanone
CAS: 46503-52-0 · C11H8Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 46503-52-0
- Molecular Formula
- C11H8Cl2N2O
- Molecular Mass
- 255.10 g/mol
Identifiers
CAS Registry Number
46503-52-0
SMILES
O=C(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChI Key
YAEYBUZMILPYLT-UHFFFAOYSA-N
InChI
InChI=1S/C11H8Cl2N2O/c12-8-1-2-9(10(13)5-8)11(16)6-15-4-3-14-7-15/h1-5,7H,6H2
Names and Synonyms
- 1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethanone Systematic Name
- Ethanone, 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)- Synonym
- 1-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl)ethanone Synonym
- 1-(2,4-Dichlorophenacyl)imidazole Synonym
- 2′,4′-Dichloro-2-(imidazol-1-yl)acetophenone Synonym
- 1-(2,4-Dichlorobenzoylmethyl)imidazole Synonym
- 1-(2,4-Dichlorophenyl)-2-(1H-imidazolyl)ethanone Synonym
- 1-(2,4-Dichlorophenyl)-2-imidazol-1-ylethanone Synonym
- 2,4-Dichlorophenyl (1,3-imidazole-1-yl)methyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.10 g/mol | CAS Common Chemistry |
| 255.10399999999998 g/mol | RDKit | |
| 255.104 g/mol | RDKit | |
| 256.106 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1Cl)CN2C=NC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8Cl2N2O/c12-8-1-2-9(10(13)5-8)11(16)6-15-4-3-14-7-15/h1-5,7H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YAEYBUZMILPYLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-78 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | 1-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 3.0728000000000018 | RDKit |
| 3.0728 | RDKit | |
| Molar Refractivity | 63.01950000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 254.001368236 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| 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.
External Resources
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MW = 255.10 g/mol. Edit any field — others recompute live.
