Basic information
- CAS
113296-57-4- Standard SMILES
CSCn1c([N+](=O)[O-])cnc1C- InChIKey
ISHKNZUYTCJTNR-UHFFFAOYSA-N- Molecular formula
- C6H9N3O2S
- Average molar mass
- 187.22 g/mol
- Monoisotopic mass
- 187.04154771
Names & identifiers
- Preferred name
- 2-methyl-1-[(methylsulfanyl)methyl]-5-nitro-1H-imidazole
- IUPAC
- 2-methyl-1-(methylsulfanylmethyl)-5-nitroimidazole
Names & synonyms
113296-57-42-Methyl-1-[(methylsulfanyl)methyl]-5-nitro-1H-imidazoleDTXSID705481412-Methyl-1-((methylsulfanyl)methyl)-5-nitro-1H-imidazoleRefChem:262913DTXCID20498925833-673-11H-Imidazole, 2-methyl-1-[(methylthio)methyl]-5-nitro-2-methyl-1-(methylsulfanylmethyl)-5-nitroimidazole2-Methyl-1-((methylthio)methyl)-5-nitro-1H-imidazoleNEA29657AKOS004910461
Show more names
CS-0250378EN300-5062200
Database identifiers
- CAS
113296-57-4- PubChem CID
- 13740960
- DTXSID
DTXSID70548141- EC Number
- 833-673-1
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 88.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 173
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
0 records
No reaction records under the current filter.
Compound notes
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