ChemFOnt: Showing chemical card for 2-Hydroxy-5-(trifluoromethoxy)benzoic Acid (CFc000224682)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:23 UTC

Chemfont ID

CFc000224682

Molecule Identification

Common Name

2-Hydroxy-5-(trifluoromethoxy)benzoic Acid

Definition

2-Hydroxy-5-(trifluoromethoxy)benzoic Acid, also known as 5-trifluoromethoxysalicylic 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 2-Hydroxy-5-(trifluoromethoxy)benzoic Acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-5-(trifluoromethoxy)benzoate	Generator
5-Trifluoromethoxysalicylic acid	HMDB

Chemical Formula

C₈H₅F₃O₄

Average Molecular Weight

222.119

Monoisotopic Molecular Weight

222.01399313

IUPAC Name

2-hydroxy-5-(trifluoromethoxy)benzoic acid

Traditional Name

2-hydroxy-5-(trifluoromethoxy)benzoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H5F3O4/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3,12H,(H,13,14)

InChI Key

HNYMLXYADOZCNY-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

Salicylic acid
4-alkoxyphenol
Benzoic acid
Phenoxy compound
Benzoyl
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Trihalomethane
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Organic oxide
Organic oxygen compound
Organooxygen compound
Halomethane
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.52 g/L	ALOGPS
logP	2.7	ALOGPS
logP	3.41	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.49	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	38.37 m³·mol⁻¹	ChemAxon
Polarizability	16.14 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

HMDB0245146

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2055475

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2775103

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Hydroxy-5-(trifluoromethoxy)benzoic Acid (CFc000224682)

MOL for CFc000224682 (2-Hydroxy-5-(trifluoromethoxy)benzoic Acid)

3D MOL for CFc000224682 (2-Hydroxy-5-(trifluoromethoxy)benzoic Acid)

3D SDF for CFc000224682 (2-Hydroxy-5-(trifluoromethoxy)benzoic Acid)

3D-SDF for CFc000224682 (2-Hydroxy-5-(trifluoromethoxy)benzoic Acid)

PDB for CFc000224682 (2-Hydroxy-5-(trifluoromethoxy)benzoic Acid)

3D PDB for CFc000224682 (2-Hydroxy-5-(trifluoromethoxy)benzoic Acid)

SMILES for CFc000224682 (2-Hydroxy-5-(trifluoromethoxy)benzoic Acid)

INCHI for CFc000224682 (2-Hydroxy-5-(trifluoromethoxy)benzoic Acid)

Structure for CFc000224682 (2-Hydroxy-5-(trifluoromethoxy)benzoic Acid)

3D Structure for CFc000224682 (2-Hydroxy-5-(trifluoromethoxy)benzoic Acid)