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> Main
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
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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.
View more via ChEBI Ontology
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
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