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CHEBI:5115 - monofluorobenzene
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ChEBI Ontology
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ChEBI Name
monofluorobenzene
ChEBI ID
CHEBI:5115
Definition
The simplest member of the class of monofluorobenzenes that is benzene carrying a single fluoro substituent.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C6H5F
Net Charge
0
Average Mass
96.10230
Monoisotopic Mass
96.03753
InChI
InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H
InChIKey
PYLWMHQQBFSUBP-UHFFFAOYSA-N
SMILES
Fc1ccccc1
Roles Classification
Chemical Role
(s):
NMR chemical shift reference compound
Any compound that produces a peak used to reference an NMR spectrum during data pre-processing.
Application
(s):
NMR chemical shift reference compound
Any compound that produces a peak used to reference an NMR spectrum during data pre-processing.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
monofluorobenzene (
CHEBI:5115
)
has role
NMR chemical shift reference compound (
CHEBI:228364
)
monofluorobenzene (
CHEBI:5115
)
is a
monofluorobenzenes (
CHEBI:83575
)
Incoming
fludiazepam (
CHEBI:31618
)
has functional parent
monofluorobenzene (
CHEBI:5115
)
lapatinib (
CHEBI:49603
)
has functional parent
monofluorobenzene (
CHEBI:5115
)
paroxetine (
CHEBI:7936
)
has functional parent
monofluorobenzene (
CHEBI:5115
)
Ro 320-1195 (
CHEBI:45116
)
has functional parent
monofluorobenzene (
CHEBI:5115
)
2-{[2-(2-chlorophenyl)-2-hydroxyethyl]amino}-
N
-[(2-fluorophenyl)methyl]acetamide (
CHEBI:143873
)
is a
monofluorobenzene (
CHEBI:5115
)
IUPAC Name
fluorobenzene
Synonyms
Sources
Fluorbenzol
ChEBI
Fluorobenzene
KEGG COMPOUND
monofluorobenzene
NIST Chemistry WebBook
phenyl fluoride
NIST Chemistry WebBook
Manual Xrefs
Databases
C11272
KEGG COMPOUND
CN101224914
Patent
Fluorobenzene
Wikipedia
US4390740
Patent
View more database links
Registry Numbers
Types
Sources
1236623
Beilstein Registry Number
Beilstein
1236623
Reaxys Registry Number
Reaxys
462-06-6
CAS Registry Number
NIST Chemistry WebBook
462-06-6
CAS Registry Number
ChemIDplus
49856
Gmelin Registry Number
Gmelin
Citations
Types
Sources
22976426
PubMed citation
Europe PMC
24060903
PubMed citation
Europe PMC
Last Modified
09 January 2024