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Molecule
2,4,5-Tribromoimidazole
CAS: 2034-22-2 · C3HBr3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2034-22-2
- Molecular Formula
- C3HBr3N2
- Molecular Mass
- 304.77 g/mol
Identifiers
CAS Registry Number
2034-22-2
SMILES
Brc1nc(Br)c(Br)[nH]1
InChI Key
JCGGPCDDFXIVQB-UHFFFAOYSA-N
InChI
InChI=1S/C3HBr3N2/c4-1-2(5)8-3(6)7-1/h(H,7,8)
Names and Synonyms
- 2,4,5-Tribromoimidazole Synonym
- 1H-Imidazole, 2,4,5-tribromo- Synonym
- Imidazole, 2,4,5-tribromo- Synonym
- 2,4,5-Tribromo-1H-imidazole Synonym
- 2,4,5-Tribromoimidazole Synonym
- NSC 514965 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.77 g/mol | CAS Common Chemistry |
| 304.76699999999994 g/mol | RDKit | |
| 304.767 g/mol | RDKit | |
| Canonical SMILES | BrC1=NC(Br)=C(Br)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C3HBr3N2/c4-1-2(5)8-3(6)7-1/h(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=JCGGPCDDFXIVQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218 °C (decomp) | CAS Common Chemistry |
| Name | 2,4,5-Tribromoimidazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.6972 | RDKit |
| Molar Refractivity | 41.68769999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 301.76898433200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 304.77 g/mol. Edit any field — others recompute live.
