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Molecule
2-Bromo-1-(Triphenylmethyl)-1H-Imidazole
CAS: 67478-47-1 · C22H17BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67478-47-1
- Molecular Formula
- C22H17BrN2
- Molecular Mass
- 389.30 g/mol
Identifiers
CAS Registry Number
67478-47-1
SMILES
Brc1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
CSRUMYQPYPNDPR-UHFFFAOYSA-N
InChI
InChI=1S/C22H17BrN2/c23-21-24-16-17-25(21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
Names and Synonyms
- 2-Bromo-1-(Triphenylmethyl)-1H-Imidazole Synonym
- 1H-Imidazole, 2-bromo-1-(triphenylmethyl)- Synonym
- 2-Bromo-1-(triphenylmethyl)-1H-imidazole Synonym
- 2-Bromo-1-trityl-1H-imidazole Synonym
- 2-Bromo-1-tritylimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 389.30 g/mol | CAS Common Chemistry |
| 389.2960000000001 g/mol | RDKit | |
| 389.296 g/mol | RDKit | |
| Canonical SMILES | BrC1=NC=CN1C(C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H17BrN2/c23-21-24-16-17-25(21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H | CAS Common Chemistry |
| InChI Key | InChIKey=CSRUMYQPYPNDPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-209 °C | CAS Common Chemistry |
| Name | 2-Bromo-1-(triphenylmethyl)-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 5.485800000000004 | RDKit |
| 5.4858 | RDKit | |
| Molar Refractivity | 104.53300000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0455 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 388.057510644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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
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MW = 389.30 g/mol. Edit any field — others recompute live.
