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4-Bromoimidazole
CAS: 2302-25-2 | C3H3BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2302-25-2
Molecular Formula:
C3H3BrN2
Molecular Weight:
146.97500000000002 g/mol
Names and Synonyms:
4-Bromoimidazole
NSC 54254
NSC 227280
4-Bromo-1H-imidazole
4-Bromoimidazole
4(or 5)-Bromoimidazole
5-Bromo-1H-imidazole
Imidazole, 4(or 5)-bromo-
1H-Imidazole, 4-bromo-
Imidazole, 4-bromo-
1H-Imidazole, 5-bromo-
Identifiers:
SMILES:
Brc1cnc[nH]1
InChI:
InChI=1S/C3H3BrN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.98 g/mol | Legacy Database |
| cas-canonical-smile | BrC1=CN=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H3BrN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=FHZALEJIENDROK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 130-131 °C @ Solvent: Water None | Legacy Database |
| cas-name | 4-Bromoimidazole None | Legacy Database |
| LogP | 1.1721999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.97500000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.947960196 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 28.68 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.287699999999997 | RDKit |
