1-(2-Bromoethyl)-2-methyl-5-nitroimidazole
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Basic information
- CAS
6058-57-7- Standard SMILES
Cc1ncc([N+](=O)[O-])n1CCBr- InChIKey
HCKPAAMFYJPGMI-UHFFFAOYSA-N- Molecular formula
- C6H8BrN3O2
- Average molar mass
- 234.05 g/mol
- Monoisotopic mass
- 232.97999
Names & identifiers
- Preferred name
- 1-(2-Bromoethyl)-2-methyl-5-nitroimidazole
- IUPAC
- 1-(2-bromoethyl)-2-methyl-5-nitroimidazole
- English name
- 1-(2-BROMO-ETHYL)-2-METHYL-5-NITRO-1H-IMIDAZOLE
- Molecular formula
- C6H8BrN3O2
- Molecular weight
- 234.05
Names & synonyms
1-(2-Bromoethyl)-2-methyl-5-nitroimidazole6058-57-7Imidazole, 1-(2-bromoethyl)-2-methyl-5-nitro-763GR21E37DTXSID90209383BR-80RefChem:1053913DTXCID101318741-(2-bromoethyl)-2-methyl-5-nitro-1h-imidazole1-(2-BROMO-ETHYL)-2-METHYL-5-NITRO-1H-IMIDAZOLEBRN 0611686UNII-763GR21E37
Show more names
1H-Imidazole, 1-(2-bromoethyl)-2-methyl-5-nitro-SCHEMBL4273201HCKPAAMFYJPGMI-UHFFFAOYSA-NAKOS015917351AKOS015967290AC-6396DB-0023431-(2-bromoethyl)-2-methyl-5-nitroimidazol
Database identifiers
- CAS
6058-57-7- PubChem CID
- 80163
- DTXSID
DTXSID90209383- UNII
- 763GR21E37
- Nikkaji
- J49.313I
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 173
Physicochemical properties
- Melting point
- 81.2 °C · 81.2 °C(Solv: ethyl ether (60-29-7))
- Boiling point
- 379.4 · 379.4±22.0 °C(Predicted)
- Density
- 1.75 · 1.75±0.1 g/cm3(Predicted)
- pka
- 2.38 · 2.38±0.34(Predicted)
- FDA UNII
- 763 GR21E37 · 763GR21E37
Related reactions
2 records
Compound notes
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