ChemFOnt: Showing chemical card for 4-Fluorobenzoic acid (CFc000225961)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:49 UTC

Chemfont ID

CFc000225961

Molecule Identification

Common Name

4-Fluorobenzoic acid

Definition

4-fluorobenzoic acid, also known as p-fluorobenzoate, belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. 4-fluorobenzoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on 4-fluorobenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
p-Fluorobenzoic acid	ChEBI
Para-fluorobenzoic acid	ChEBI
p-Fluorobenzoate	Generator
Para-fluorobenzoate	Generator
4-Fluorobenzoate	Generator
4-Fluorobenzoic acid, 18F-labeled	MeSH
4-Fluorobenzoic acid, anhydride	MeSH
4-Fluorobenzoic acid, copper (+1) salt	MeSH
4-Fluorobenzoic acid, monosodium salt	MeSH
4-Fluorobenzoic acid, potassium salt	MeSH
4-Fluorobenzoic acid, ion(1-)	MeSH
4-Fluorobenzoic acid, copper (+2) salt dihydrate	MeSH
4-Fluorobenzoic acid, silver (+1) salt	MeSH
4-Fluorobenzoic acid, copper (+2) salt	MeSH

Chemical Formula

C₇H₅FO₂

Average Molecular Weight

140.113

Monoisotopic Molecular Weight

140.027357564

IUPAC Name

4-fluorobenzoic acid

Traditional Name

4-fluorobenzoic acid

CAS Registry Number

456-22-4

SMILES

OC(=O)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

InChI Key

BBYDXOIZLAWGSL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Halobenzoic acids

Alternative Parents

Substituents

4-halobenzoic acid or derivatives
4-halobenzoic acid
Halobenzoic acid
Benzoic acid
Benzoyl
Halobenzene
Fluorobenzene
Aryl halide
Aryl fluoride
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

fluorobenzoic acid (CHEBI:20364 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.11 g/L	ALOGPS
logP	1.66	ALOGPS
logP	1.77	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	33.53 m³·mol⁻¹	ChemAxon
Polarizability	12.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9579

KEGG Compound ID

C02371

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

4-Fluorobenzoic_acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

20364

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Fluorobenzoic acid (CFc000225961)

MOL for CFc000225961 (4-Fluorobenzoic acid)

3D MOL for CFc000225961 (4-Fluorobenzoic acid)

3D SDF for CFc000225961 (4-Fluorobenzoic acid)

3D-SDF for CFc000225961 (4-Fluorobenzoic acid)

PDB for CFc000225961 (4-Fluorobenzoic acid)

3D PDB for CFc000225961 (4-Fluorobenzoic acid)

SMILES for CFc000225961 (4-Fluorobenzoic acid)

INCHI for CFc000225961 (4-Fluorobenzoic acid)

Structure for CFc000225961 (4-Fluorobenzoic acid)

3D Structure for CFc000225961 (4-Fluorobenzoic acid)