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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:49410 - 3-chlorobenzoic acid
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ChEBI Name
3-chlorobenzoic acid
ChEBI ID
CHEBI:49410
Definition
A monochlorobenzoic acid carrying a chloro substituent at position 3.
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:49408, CHEBI:19985
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Formula
C7H5ClO2
Net Charge
0
Average Mass
156.56610
Monoisotopic Mass
155.99781
InChI
InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChIKey
LULAYUGMBFYYEX-UHFFFAOYSA-N
SMILES
OC(=O)c1cccc(Cl)c1
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Biological Role
(s):
drug metabolite
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
3-chlorobenzoic acid (
CHEBI:49410
)
has functional parent
benzoic acid (
CHEBI:30746
)
3-chlorobenzoic acid (
CHEBI:49410
)
has role
drug metabolite (
CHEBI:49103
)
3-chlorobenzoic acid (
CHEBI:49410
)
is a
monochlorobenzoic acid (
CHEBI:51967
)
3-chlorobenzoic acid (
CHEBI:49410
)
is conjugate acid of
3-chlorobenzoate (
CHEBI:19984
)
Incoming
3-chlorobenzoate (
CHEBI:19984
)
is conjugate base of
3-chlorobenzoic acid (
CHEBI:49410
)
IUPAC Name
3-chlorobenzoic acid
Synonym
Source
m
-chlorobenzoic acid
NIST Chemistry WebBook
Manual Xrefs
Databases
3BZ
PDBeChem
CPD-3486
MetaCyc
HMDB0001544
HMDB
View more database links
Registry Numbers
Types
Sources
3664
Gmelin Registry Number
Gmelin
535-80-8
CAS Registry Number
NIST Chemistry WebBook
535-80-8
CAS Registry Number
ChemIDplus
907218
Beilstein Registry Number
Beilstein
907218
Reaxys Registry Number
Reaxys
Citations
Types
Sources
22805844
PubMed citation
Europe PMC
24082747
PubMed citation
Europe PMC
3107223
PubMed citation
Europe PMC
IND44746242
Agricola citation
Europe PMC
Last Modified
23 October 2015