≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1=NC(=C(N1)[N+](=O)[O-])Br |
|---|---|
| IUPAC Name | 4-bromo-5-nitro-1H-imidazole |
| InChIKey | KSEFBYAEHWXHLM-UHFFFAOYSA-N |
| INCHI | 1S/C3H2BrN3O2/c4-2-3(7(8)9)6-1-5-2/h1H,(H,5,6) |
| Isomeric SMILES | C1=NC(=C(N1)[N+](=O)[O-])Br |
| Alternate CAS | 6963-65-1 |
| PubChem CID | 135408628 |
| NSC Number | 54255 |
| Molecular Weight | 191.97 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Imidazoles |
| Intermediate Tree Nodes | Substituted imidazoles |
| Direct Parent | Nitroimidazoles |
| Alternative Parents | Nitroaromatic compounds Imidolactams Aryl bromides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic zwitterions Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitroaromatic compound - Nitroimidazole - Aryl bromide - Aryl halide - Imidolactam - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic zwitterion - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitroimidazoles. These are compounds containing an imidazole ring which bears a nitro group. |
| External Descriptors | Not available |
| Molecular Weight | 191.970 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 190.933 Da |
| Monoisotopic Mass | 190.933 Da |
| Topological Polar Surface Area | 74.500 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 125.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
H2512397