CHEBI:87406 - p-nitrobenzyl chloride

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ChEBI Name p-nitrobenzyl chloride
ChEBI ID CHEBI:87406
ChEBI ASCII Name p-nitrobenzyl chloride
Definition A C-nitro compound that is nitrobenzene in which the hydrogen at position 4 is replaced by a chloromethyl group.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Gemma Holliday
Supplier Information
Download Molfile XML SDF
Formula C7H6ClNO2
Net Charge 0
Average Mass 171.58100
Monoisotopic Mass 171.00871
InChI InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
InChIKey KGCNHWXDPDPSBV-UHFFFAOYSA-N
SMILES [O-][N+](=O)c1ccc(CCl)cc1
Roles Classification
Biological Role(s): mutagen
An agent that increases the frequency of mutations above the normal background level, usually by interacting directly with DNA and causing it damage, including base substitution.
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ChEBI Ontology
Outgoing p-nitrobenzyl chloride (CHEBI:87406) has role mutagen (CHEBI:25435)
p-nitrobenzyl chloride (CHEBI:87406) is a C-nitro compound (CHEBI:35716)
p-nitrobenzyl chloride (CHEBI:87406) is a benzyl chlorides (CHEBI:59852)
IUPAC Name
1-(chloromethyl)-4-nitrobenzene
Synonyms Sources
4-(chloromethyl)nitrobenzene ChemIDplus
4-nitrobenzyl chloride ChemIDplus
α-chloro-4-nitrotoluene NIST Chemistry WebBook
α-chloro-p-nitrotoluene NIST Chemistry WebBook
p-(chloromethyl)nitrobenzene NIST Chemistry WebBook
Registry Numbers Types Sources
100-14-1 CAS Registry Number ChemIDplus
100-14-1 CAS Registry Number NIST Chemistry WebBook
387187 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
12710888 PubMed citation SUBMITTER
23132563 PubMed citation Europe PMC
23803552 PubMed citation Europe PMC
3011800 PubMed citation Europe PMC
6358331 PubMed citation Europe PMC
6392873 PubMed citation Europe PMC
Last Modified
19 August 2015