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CHEBI:53049 - 1-fluoro-2,4-dinitrobenzene

Default Structure
ChEBI IDCHEBI:53049
ChEBI Name1-fluoro-2,4-dinitrobenzene
Stars
DefinitionThe organofluorine compound that is benzene with a fluoro substituent at the 1-position and two nitro substituents in the 2- and 4-positions.
Last Modified19 February 2014
SubmitterSteve
DownloadsMolfile
FormulaC6H3FN2O4
Net Charge0
Average Mass186.098
Monoisotopic Mass186.00768
SMILESO=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChIKeyLOTKRQAVGJMPNV-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Roles:
allergen  A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
EC 2.7.3.2 (creatine kinase) inhibitor  An EC 2.7.3.* (phosphotransferases with a nitrogenous group as acceptor) inhibitor that interferes with the action of creatine kinase, EC 2.7.3.2.
Applications:
protein-sequencing agent  Any agent used to determine the amino-acid sequence in a polypeptide.
agrochemical  An agrochemical is a substance that is used in agriculture or horticulture.
spectrophotometric reagent  A reagent used in the determination by spectrophotometry of the concentration of a chemical element or chemical compound in solution.
chromatographic reagent  A reagent used to improve selectivity in chromatographic analyses or separations, e.g. by formation of a derivative or by modification of the mobile phase.
ChEBI Ontology
Outgoing Relation(s)
1-fluoro-2,4-dinitrobenzene (CHEBI:53049) has role agrochemical (CHEBI:33286)
1-fluoro-2,4-dinitrobenzene (CHEBI:53049) has role allergen (CHEBI:50904)
1-fluoro-2,4-dinitrobenzene (CHEBI:53049) has role chromatographic reagent (CHEBI:59745)
1-fluoro-2,4-dinitrobenzene (CHEBI:53049) has role EC 2.7.3.2 (creatine kinase) inhibitor (CHEBI:73354)
1-fluoro-2,4-dinitrobenzene (CHEBI:53049) has role protein-sequencing agent (CHEBI:73352)
1-fluoro-2,4-dinitrobenzene (CHEBI:53049) has role spectrophotometric reagent (CHEBI:73618)
1-fluoro-2,4-dinitrobenzene (CHEBI:53049) is a C-nitro compound (CHEBI:35716)
1-fluoro-2,4-dinitrobenzene (CHEBI:53049) is a organofluorine compound (CHEBI:37143)
IUPAC Name 
1-fluoro-2,4-dinitrobenzene
Synonyms  Source
1,2,4-FluorodinitrobenzeneNIST Chemistry WebBook
1-Fluoro-2,4-dinitrobenzeneChemIDplus
2,4-Dinitro-1-fluorobenzeneChemIDplus
2,4-Dinitrobenzene fluorideChemIDplus
2,4-DinitrobenzenefluorideChemIDplus
2,4-DinitrofluorobenzeneChemIDplus
Manual XrefsDatabases
1-Fluoro-2,4-dinitrobenzeneWikipedia
CPD-8983MetaCyc
Registry NumbersSources
Reaxys:398632Reaxys
Gmelin:564641Gmelin
CAS:70-34-8NIST Chemistry WebBook
CAS:70-34-8ChemIDplus
Citations