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Molecule
4-Bromoimidazole
CAS: 2302-25-2 · C3H3BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2302-25-2
- Molecular Formula
- C3H3BrN2
- Molecular Mass
- 146.98 g/mol
Identifiers
CAS Registry Number
2302-25-2
SMILES
Brc1cnc[nH]1
InChI Key
FHZALEJIENDROK-UHFFFAOYSA-N
InChI
InChI=1S/C3H3BrN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
Names and Synonyms
- 4-Bromoimidazole Systematic Name
- 1H-Imidazole, 5-bromo- Synonym
- Imidazole, 4-bromo- Synonym
- 1H-Imidazole, 4-bromo- Synonym
- Imidazole, 4(or 5)-bromo- Synonym
- 5-Bromo-1H-imidazole Synonym
- 4(or 5)-Bromoimidazole Synonym
- 4-Bromoimidazole Synonym
- 4-Bromo-1H-imidazole Synonym
- NSC 227280 Synonym
- NSC 54254 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.98 g/mol | CAS Common Chemistry |
| 146.97500000000002 g/mol | RDKit | |
| 146.975 g/mol | RDKit | |
| Canonical SMILES | BrC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3BrN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=FHZALEJIENDROK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-131 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Bromoimidazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.1721999999999997 | RDKit |
| 1.1722 | RDKit | |
| Molar Refractivity | 26.287699999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.947960196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 146.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H3BrN2.
