2,4-Dinitroimidazole
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Basic information
- CAS
5213-49-0- Standard SMILES
O=[N+]([O-])c1cnc([N+](=O)[O-])[nH]1- InChIKey
FLDSOXFRYVOGFK-UHFFFAOYSA-N- Molecular formula
- C3H2N4O4
- Average molar mass
- 158.07 g/mol
- Monoisotopic mass
- 158.00760456
Names & identifiers
- Preferred name
- 2,4-Dinitroimidazole
- IUPAC
- 2,5-dinitro-1H-imidazole
- English name
- 2,4-dinitro-3H-imidazole
- Molecular formula
- C3H2N4O4
- Molecular weight
- 158.07
Names & synonyms
5213-49-02,4-DinitroimidazoleImidazole, 2,4-dinitro-KA 121NSC 342704DTXSID70200136RefChem:82577DTXCID70122627FLDSOXFRYVOGFK-UHFFFAOYSA-N2,4-DINITRO-1H-IMIDAZOLE2,5-dinitro-1H-imidazole2,4-DINITRO-3H-IMIDAZOLE
Show more names
2,4-dinitrimidazoleWLN: T5M CNJ BNW ENWWLN: T5M CNJ BNW DNW
2,5-Dinitroimidazole1H-Imidazole, 2,4-dinitro-Imidazole, 2,5-dinitro-MFCD005169991H-Imidazole,2,5-dinitro-2,4(5)-Dinitroimidazole; 2,4-Dinitro-1H-imidazole; 2,4-Dinitroimidazole; 2,5-Dinitroimidazole; KA 121; NSC 342704Imidazole,4-dinitro-Imidazole,5-dinitro-
Database identifiers
- CAS
5213-49-0- PubChem CID
- 21275
- DTXSID
DTXSID70200136- ChEMBL
CHEMBL3230461- EC Number
- 829-496-4
- Nikkaji
- J49.327I
Properties
Computed structural propertiesFilling in
- XLogP
- 0.4
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 183
Experimental & physicochemical properties
LogP0.2
Physicochemical properties
- Melting point
- 271 · 271-271.5 °C
- Boiling point
- 503.1 · 503.1±42.0 °C(Predicted)
- Density
- 1.6385 g/cm3 · 1.6385 g/cm3
- storage temp.
- Store at room temperature
- solubility
- Chloroform (Slightly), DMSO (Sparingly), Methanol (Slightly)
- form
- Solid
- pka
- 3.14 · 3.14±0.10(Predicted)
- color
- Pale Yellow to Light Yellow
- EWG's Food Scores
- 1 · 1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319-H302
- Precautionary statements
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H335-H315-H319-H302
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Uses2,4-Dinitro-1H-imidazole is a reagent that can be used to synthesize (S)-PA 824 (P122500), which is a novel anti-tuberculosis drug.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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