Basic information
- CAS
75142-42-6- Standard SMILES
Cc1cc([N+](=O)[O-])cn1[N+](=O)[O-]- InChIKey
CAMLSTGUJYUCDX-UHFFFAOYSA-N- Molecular formula
- C5H5N3O4
- Average molar mass
- 171.11 g/mol
- Monoisotopic mass
- 171.02800565
Overview
mutagen isolated from reaction mixture of sorbic acid & sodium nitrite; structure in first source
Names & identifiers
- Preferred name
- 2-Methyl-1,4-dinitropyrrole
- IUPAC
- 2-methyl-1,4-dinitropyrrole
- English name
- 2-methyl-1,4-dinitropyrrole
- Molecular weight
- 0
Names & synonyms
2-Methyl-1,4-dinitropyrrole75142-42-61,4-Dinitro-2-methylpyrroleGGL27UH79H1H-Pyrrole, 2-methyl-1,4-dinitro-NSC-325320DTXSID70226114RefChem:879742-MDNPDTXCID701486051H-pyrrole, 2-methyl-1,4-dinitro1H-Pyrrole,2-methyl-1,4-dinitro-
Show more names
2-methyl-1,4-dinitro-1H-PyrroleUNII-GGL27UH79HCCRIS 5159NSC325320NSC 3253201,4-dinitro-2-methyl pyrroleDS-003028Q27279098
Database identifiers
- CAS
75142-42-6- PubChem CID
- 100593
- DTXSID
DTXSID70226114- UNII
- GGL27UH79H
- EC Number
- 893-348-5
- Nikkaji
- J1.082.707H
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 96.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 208
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- FDA UNII
- 27 UH79H · GGL27UH79H
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P333+P317, P342+P316, P362+P364, P403, 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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