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2-Bromo-1-(Triphenylmethyl)-1H-Imidazole
CAS: 67478-47-1 | C22H17BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67478-47-1
Molecular Formula:
C22H17BrN2
Molecular Mass:
389.30 g/mol
Names and Synonyms:
2-Bromo-1-(Triphenylmethyl)-1H-Imidazole
1H-Imidazole, 2-bromo-1-(triphenylmethyl)-
2-Bromo-1-(triphenylmethyl)-1H-imidazole
2-Bromo-1-trityl-1H-imidazole
2-Bromo-1-tritylimidazole
Identifiers:
SMILES:
Brc1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1
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
Key Properties
Melting Point
208-209 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 389.30 g/mol | CAS Common Chemistry |
| 389.2960000000001 g/mol | RDKit | |
| 388.057510644 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 |
| 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 |
| Molar Refractivity | 104.53300000000002 | RDKit |
