CHEBI:35227 - 4-nitrotoluene

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-nitrotoluene
ChEBI ID CHEBI:35227
Definition A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:34431, CHEBI:20461, CHEBI:33097
Supplier Information
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Formula C7H7NO2
Net Charge 0
Average Mass 137.13600
Monoisotopic Mass 137.04768
InChI InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
InChIKey ZPTVNYMJQHSSEA-UHFFFAOYSA-N
SMILES Cc1ccc(cc1)[N+]([O-])=O
ChEBI Ontology
Outgoing 4-nitrotoluene (CHEBI:35227) is a mononitrotoluene (CHEBI:63171)
IUPAC Name
1-methyl-4-nitrobenzene
Synonyms Sources
1-Methyl-4-nitrobenzene KEGG COMPOUND
4-methylnitrobenzene ChemIDplus
4-Nitrotoluene KEGG COMPOUND
4-nitrotoluene UniProt
4-Nitrotoluol ChemIDplus
p-methylnitrobenzene ChemIDplus
p-nitrotoluene ChemIDplus
para-Nitrotoluol ChemIDplus
PNT NIST Chemistry WebBook
Manual Xref Database
C14394 KEGG COMPOUND
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Registry Numbers Types Sources
1906911 Beilstein Registry Number Beilstein
1906911 Reaxys Registry Number Reaxys
26926 Gmelin Registry Number Gmelin
99-99-0 CAS Registry Number ChemIDplus
99-99-0 CAS Registry Number NIST Chemistry WebBook
Citations Waiting for Citations Types Sources
21895789 PubMed citation Europe PMC
23389716 PubMed citation Europe PMC
9139924 PubMed citation Europe PMC
Last Modified
20 September 2018