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Molecule
2-(O-Chlorophenyl)-4,5-Diphenylimidazole
CAS: 1707-67-1 · C21H15ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1707-67-1
- Molecular Formula
- C21H15ClN2
- Molecular Mass
- 330.82 g/mol
Identifiers
CAS Registry Number
1707-67-1
SMILES
Clc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChI Key
NSWNXQGJAPQOID-UHFFFAOYSA-N
InChI
InChI=1S/C21H15ClN2/c22-18-14-8-7-13-17(18)21-23-19(15-9-3-1-4-10-15)20(24-21)16-11-5-2-6-12-16/h1-14H,(H,23,24)
Names and Synonyms
- 2-(O-Chlorophenyl)-4,5-Diphenylimidazole Systematic Name
- 1H-Imidazole, 2-(2-chlorophenyl)-4,5-diphenyl- Synonym
- Imidazole, 2-(o-chlorophenyl)-4,5-diphenyl- Synonym
- 2-(2-Chlorophenyl)-4,5-diphenyl-1H-imidazole Synonym
- 2-(2-Chlorophenyl)-4,5-diphenylimidazole Synonym
- 2-(o-Chlorophenyl)-4,5-diphenylimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.82 g/mol | CAS Common Chemistry |
| 330.818 g/mol | RDKit | |
| 330.815 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=CC1C2=NC(C=3C=CC=CC3)=C(N2)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H15ClN2/c22-18-14-8-7-13-17(18)21-23-19(15-9-3-1-4-10-15)20(24-21)16-11-5-2-6-12-16/h1-14H,(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=NSWNXQGJAPQOID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188 °C | CAS Common Chemistry |
| Name | 2-(o-Chlorophenyl)-4,5-diphenylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 6.064100000000004 | RDKit |
| 6.0641 | RDKit | |
| Molar Refractivity | 99.90570000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 330.0923761600001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 330.82 g/mol. Edit any field — others recompute live.
