Basic information
- CAS
21117-52-2- Standard SMILES
Cc1nc([N+](=O)[O-])c(Br)n1C- InChIKey
DDNLLYFCHCFJAZ-UHFFFAOYSA-N- Molecular formula
- C5H6BrN3O2
- Average molar mass
- 220.02 g/mol
- Monoisotopic mass
- 218.96434
Names & identifiers
- Preferred name
- 5-bromo-1,2-dimethyl-4-nitro-1H-imidazole
- IUPAC
- 5-bromo-1,2-dimethyl-4-nitroimidazole
Names & synonyms
5-Bromo-1,2-dimethyl-4-nitro-1H-imidazoleRefChem:532681857-972-121117-52-25-BROMO-1,2-DIMETHYL-4-NITROIMIDAZOLE1H-Imidazole, 5-bromo-1,2-dimethyl-4-nitro-NSC2262325-bromo-1,2-dimethyl-4-nitro-imidazoleSCHEMBL8340603DTXSID60175344WAA11752AKOS022689124
Show more names
NSC 226232NSC-2262321,2-dimethyl-4-nitro-5-bromoimidazoleImidazole, 5-bromo-1,2-dimethyl-4-nitro-1,2-Dimethyl-5-bromo-4-nitro-1H-imidazoleCS-0251377EN300-545535-Bromo-1,2-dimethyl-4-nitro-1H-imidazole #
Database identifiers
- CAS
21117-52-2- PubChem CID
- 30491
- DTXSID
DTXSID60175344- EC Number
- 857-972-1
- Nikkaji
- J1.609.118I
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 172
Experimental & physicochemical properties
LogP0.44
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
3 records
Compound notes
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