CHEBI:27798 - nitrobenzene

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ChEBI Name nitrobenzene
ChEBI ID CHEBI:27798
Definition A nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:44199, CHEBI:7588, CHEBI:116696, CHEBI:25551
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Formula C6H5NO2
Net Charge 0
Average Mass 123.10940
Monoisotopic Mass 123.032
InChI InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
InChIKey LQNUZADURLCDLV-UHFFFAOYSA-N
SMILES [O-][N+](=O)c1ccccc1
ChEBI Ontology
Outgoing nitrobenzene (CHEBI:27798) is a nitroarene (CHEBI:51132)
nitrobenzene (CHEBI:27798) is a nitrobenzenes (CHEBI:48109)
Incoming 2-nitrobenzene-1,3,5-triol (CHEBI:32973) has functional parent nitrobenzene (CHEBI:27798)
nimesulide (CHEBI:44445) has functional parent nitrobenzene (CHEBI:27798)
o-nitrophenyl group (CHEBI:63755) is substituent group from nitrobenzene (CHEBI:27798)
p-nitrophenyl group (CHEBI:61595) is substituent group from nitrobenzene (CHEBI:27798)
IUPAC Name
nitrobenzene
Synonyms Sources
Nitrobenzene KEGG COMPOUND
NITROBENZENE PDBeChem
nitrobenzene UniProt
Nitrobenzol KEGG COMPOUND
oil of mirbane ChEBI
Database Links Databases
BENZENE-NO2 MetaCyc
c0313 UM-BBD
C06813 KEGG COMPOUND
HMDB0041950 HMDB
NBZ PDBeChem
Nitrobenzene Wikipedia
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Registry Numbers Types Sources
50357 Gmelin Registry Number Gmelin
507540 Reaxys Registry Number Reaxys
507540 Beilstein Registry Number Beilstein
98-95-3 CAS Registry Number KEGG COMPOUND
98-95-3 CAS Registry Number NIST Chemistry WebBook
98-95-3 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
11304127 PubMed citation Europe PMC
12595155 PubMed citation Europe PMC
Last Modified
01 July 2015