Basic information
- CAS
327091-99-6- Standard SMILES
O=C(Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1- InChIKey
JEJGEGYUJTXFRK-UHFFFAOYSA-N- Molecular formula
- C15H11N3O3
- Average molar mass
- 281.27 g/mol
- Monoisotopic mass
- 281.08004122
Names & identifiers
- Preferred name
- 2-(1H-1,3-benzodiazol-2-yl)-1-(4-nitrophenyl)ethan-1-one
- IUPAC
- 2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
Names & synonyms
2-(1H-1,3-benzodiazol-2-yl)-1-(4-nitrophenyl)ethan-1-one327091-99-62-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone2-(1H-Benzoimidazol-2-yl)-1-(4-nitro-phenyl)-ethanoneOprea1_284149MLS001004788CHEMBL1483402DTXSID401319830HMS2761N072-(4-nitrophenacyl)-1h-benzimidazoleAKOS000115198SMR000348371
Show more names
EN300-01469G34412AB00649257-02Z567923272-(1H-Benzimidazol-2-yl)-1-(4-nitrophenyl)ethan-1-one
Database identifiers
- CAS
327091-99-6- PubChem CID
- 3749366
- DTXSID
DTXSID401319830- ChEMBL
CHEMBL1483402- EC Number
- 182-200-9
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 401
Experimental & physicochemical properties
Solubility37.8 [ug/mL] (The mean of the results at pH 7.4)
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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