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CHEBI:63896 - toluene 2,4-diisothiocyanate

ChEBI IDCHEBI:63896
ChEBI Nametoluene 2,4-diisothiocyanate
Stars
DefinitionA toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring.
Last Modified13 February 2012
SubmitterSteve
DownloadsMolfile
FormulaC9H6N2S2
Net Charge0
Average Mass206.295
Monoisotopic Mass205.99724
SMILESCc1ccc(N=C=S)cc1N=C=S
InChIInChI=1S/C9H6N2S2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3
InChIKeyNNMVCFPMIBOZCL-UHFFFAOYSA-N
Roles Classification
Biological Role:
hapten  Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
ChEBI Ontology
Outgoing Relation(s)
toluene 2,4-diisothiocyanate (CHEBI:63896) has role hapten (CHEBI:59174)
toluene 2,4-diisothiocyanate (CHEBI:63896) is a toluene meta-diisothiocyanate (CHEBI:63897)
IUPAC Name 
2,4-diisothiocyanato-1-methylbenzene
Synonyms  Source
Isothiocyanic acid, 2,4-tolylene diesterChemIDplus
2,4-Tolylene diisothiocyanateChemIDplus
Isothiocyanic acid, 4-methyl-m-phenylene esterChemIDplus
4-methyl-m-phenylene diisothiocyanateChEBI
1-methylbenzene-2,4-diisothiocyanateChEBI
2,4-toluene diisothiocyanateChEBI
Registry NumbersSources
Reaxys:2415812Reaxys
CAS:4891-66-1ChemIDplus
Citations