ChemFOnt: Showing chemical card for 3-Bromo-5-chloro-2,6-dihydroxybenzoic acid (CFc000222413)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:10 UTC

Chemfont ID

CFc000222413

Molecule Identification

Common Name

3-Bromo-5-chloro-2,6-dihydroxybenzoic acid

Definition

3-Bromo-5-chloro-2,6-dihydroxybenzoic acid belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. Based on a literature review very few articles have been published on 3-Bromo-5-chloro-2,6-dihydroxybenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Bromo-5-chloro-2,6-dihydroxybenzoate	Generator

Chemical Formula

C₇H₄BrClO₄

Average Molecular Weight

267.46

Monoisotopic Molecular Weight

265.898149

IUPAC Name

3-bromo-5-chloro-2,6-dihydroxybenzoic acid

Traditional Name

3-bromo-5-chloro-2,6-dihydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C(O)C(Br)=CC(Cl)=C1O

InChI Identifier

InChI=1S/C7H4BrClO4/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,10-11H,(H,12,13)

InChI Key

AJSVSHDVMDXRFN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

Halobenzoic acid
3-halobenzoic acid
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Salicylic acid
Benzoic acid
Resorcinol
4-chlorophenol
4-bromophenol
2-chlorophenol
2-bromophenol
2-halophenol
4-halophenol
Benzoyl
Phenol
Halobenzene
Chlorobenzene
Bromobenzene
Aryl halide
Aryl chloride
Aryl bromide
Vinylogous acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organobromide
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.96 g/L	ALOGPS
logP	3.19	ALOGPS
logP	3.7	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.16	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	49.7 m³·mol⁻¹	ChemAxon
Polarizability	19.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0242162

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

109115113

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134581543

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Bromo-5-chloro-2,6-dihydroxybenzoic acid (CFc000222413)

MOL for CFc000222413 (3-Bromo-5-chloro-2,6-dihydroxybenzoic acid)

3D MOL for CFc000222413 (3-Bromo-5-chloro-2,6-dihydroxybenzoic acid)

3D SDF for CFc000222413 (3-Bromo-5-chloro-2,6-dihydroxybenzoic acid)

3D-SDF for CFc000222413 (3-Bromo-5-chloro-2,6-dihydroxybenzoic acid)

PDB for CFc000222413 (3-Bromo-5-chloro-2,6-dihydroxybenzoic acid)

3D PDB for CFc000222413 (3-Bromo-5-chloro-2,6-dihydroxybenzoic acid)

SMILES for CFc000222413 (3-Bromo-5-chloro-2,6-dihydroxybenzoic acid)

INCHI for CFc000222413 (3-Bromo-5-chloro-2,6-dihydroxybenzoic acid)

Structure for CFc000222413 (3-Bromo-5-chloro-2,6-dihydroxybenzoic acid)

3D Structure for CFc000222413 (3-Bromo-5-chloro-2,6-dihydroxybenzoic acid)