CHEBI:142285 - 3,4-dinitrotoluene

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ChEBI Name 3,4-dinitrotoluene
ChEBI ID CHEBI:142285
Definition A dinitrotoluene in which the methyl group is meta to one of the nitro groups and para to the other. A uellow crystalline compound that is virtually insoluble in water but dissolves in most organic solvents.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Anne Morgat
Supplier Information
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Formula C7H6N2O4
Net Charge 0
Average Mass 182.134
Monoisotopic Mass 182.03276
InChI InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3
InChIKey INYDMNPNDHRJQJ-UHFFFAOYSA-N
SMILES C1=C(C(=CC=C1C)[N+]([O-])=O)[N+](=O)[O-]
Roles Classification
Chemical Role(s): explosive
A substance capable of undergoing rapid and highly exothermic decomposition.
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ChEBI Ontology
Outgoing 3,4-dinitrotoluene (CHEBI:142285) has role explosive (CHEBI:63490)
3,4-dinitrotoluene (CHEBI:142285) is a dinitrotoluene (CHEBI:23822)
IUPAC Name
4-methyl-1,2-dinitrobenzene
Synonyms Sources
1-methyl-3,4-dinitrobenzene ChEBI
3,4-dinitrotoluene UniProt
3,4-DNT NIST Chemistry WebBook
Manual Xref Database
CPD-18110 MetaCyc
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Registry Numbers Types Sources
2213131 Reaxys Registry Number Reaxys
610-39-9 CAS Registry Number ChemIDplus
610-39-9 CAS Registry Number NIST Chemistry WebBook
Citations Waiting for Citations Types Sources
11823201 PubMed citation SUBMITTER
12776928 PubMed citation Europe PMC
15568688 PubMed citation Europe PMC
21215986 PubMed citation Europe PMC
22422434 PubMed citation Europe PMC
7525201 PubMed citation Europe PMC
Last Modified
20 September 2018