ChemFOnt: Showing chemical card for 2-Chlorobenzoic acid (CFc000224601)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:13 UTC

Chemfont ID

CFc000224601

Molecule Identification

Common Name

2-Chlorobenzoic acid

Definition

2-Chlorobenzoic acid, also known as O-chlorobenzoate, belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. 2-Chlorobenzoic acid exists in all living organisms, ranging from bacteria to humans. 2-Chlorobenzoic 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 significant number of articles have been published on 2-Chlorobenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
O-Chlorobenzoic acid	ChEBI
O-Chlorobenzoate	Generator
2-Chlorobenzoate	Generator
2-Chlorobenzoic acid, copper (2+) salt	HMDB
2-Chlorobenzoic acid, nickel (2+) salt	HMDB
2-Chlorobenzoic acid, potassium salt	HMDB

Chemical Formula

C₇H₅ClO₂

Average Molecular Weight

156.57

Monoisotopic Molecular Weight

155.9978071

IUPAC Name

2-chlorobenzoic acid

Traditional Name

chlorobenzoate

CAS Registry Number

118-91-2

SMILES

OC(=O)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)

InChI Key

IKCLCGXPQILATA-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

Halobenzoic acid
2-halobenzoic acid
2-halobenzoic acid or derivatives
Benzoic acid
1-carboxy-2-haloaromatic compound
Benzoyl
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Vinylogous halide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organochloride
Organohalogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monochlorobenzoic acid (CHEBI:30793 )
2-halobenzoic acid (CHEBI:30793 )

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	0.58 g/L	ALOGPS
logP	2.39	ALOGPS
logP	2.23	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.07	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	38.12 m³·mol⁻¹	ChemAxon
Polarizability	14.05 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