1-ethyl-6-nitro-1H-benzo[d]imidazole
Basic information
- CAS
90349-16-9- Standard SMILES
CCn1cnc2ccc([N+](=O)[O-])cc21- InChIKey
SPYBNKTYLRKYAD-UHFFFAOYSA-N- Molecular formula
- C9H9N3O2
- Average molar mass
- 191.19 g/mol
- Monoisotopic mass
- 191.06947654
Names & identifiers
- Preferred name
- 1-ethyl-6-nitro-1H-benzo[d]imidazole
- IUPAC
- 1-ethyl-6-nitrobenzimidazole
- English name
- Benzimidazole, 1-ethyl-6-nitro- (7CI)
- Molecular formula
- C9H9N3O2
- Molecular weight
- 191.19
Names & synonyms
1-ethyl-6-nitro-1H-benzo[d]imidazole90349-16-91-ethyl-6-nitro-1H-benzimidazoleSCHEMBL19911390DTXSID901301173AKOS024325871BENZIMIDAZOLE, 1-ETHYL-6-NITRO-DB-2855351-ETHYL-6-NITRO-1H-BENZOIMIDAZOLE1H-Benzimidazole, 1-ethyl-6-nitro-Benzimidazole, 1-ethyl-6-nitro- (7CI)
Database identifiers
- CAS
90349-16-9- PubChem CID
- 4252147
- DTXSID
DTXSID901301173- EC Number
- 150-667-8
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Melting point
- 123 · 123-124 °C(Solv: carbon tetrachloride (56-23-5))
- Boiling point
- 363.1 · 363.1±34.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 3.47 · 3.47±0.10(Predicted)
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]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, 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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