ChemFOnt: Showing chemical card for 2-Hydroxy-4-trifluoromethyl benzoic acid (CFc000041145)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:00 UTC

Chemfont ID

CFc000041145

Molecule Identification

Common Name

2-Hydroxy-4-trifluoromethyl benzoic acid

Definition

785

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-4-trifluoromethyl benzoate	Generator
2-Hydroxy-4-trifluoromethylbenzoic acid	HMDB
4-TFMSA	HMDB
HTB	HMDB
4-Trifluoromethylsalicylic acid	MeSH

Chemical Formula

C₈H₅F₃O₃

Average Molecular Weight

206.1187

Monoisotopic Molecular Weight

206.019078641

IUPAC Name

2-hydroxy-4-(trifluoromethyl)benzoic acid

Traditional Name

2-hydroxy-4-(trifluoromethyl)benzoic acid

CAS Registry Number

328-90-5

SMILES

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

InChI Identifier

InChI=1S/C8H5F3O3/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14)

InChI Key

XMLFPUBZFSJWCN-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

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060715)

Kidney (HMDB: HMDB0060715)
Liver (HMDB: HMDB0060715)

Biofluid or Excreta

Urine (HMDB: HMDB0060715)

Cellular substructure

Cytoplasm (HMDB: HMDB0060715)
Membrane (HMDB: HMDB0060715)

Endogenous (HMDB: HMDB0060715)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.19 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.86	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.27 m³·mol⁻¹	ChemAxon
Polarizability	15.32 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

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available