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328-90-5 molecular structure
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2-hydroxy-4-(trifluoromethyl)benzoic acid

ChemBase ID: 11802
Molecular Formular: C8H5F3O3
Molecular Mass: 206.1187096
Monoisotopic Mass: 206.01907868
SMILES and InChIs

SMILES:
c1c(cc(c(c1)C(=O)O)O)C(F)(F)F
Canonical SMILES:
OC(=O)c1ccc(cc1O)C(F)(F)F
InChI:
InChI=1S/C8H5F3O3/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14)
InChIKey:
XMLFPUBZFSJWCN-UHFFFAOYSA-N

Cite this record

CBID:11802 http://www.chembase.cn/molecule-11802.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-4-(trifluoromethyl)benzoic acid
IUPAC Traditional name
2-hydroxy-4-(trifluoromethyl)benzoic acid
Synonyms
2-Hydroxy-4-(trifluoromethyl)benzoic acid
2-Hydroxy-4-(trifluoromethyl)benzoic Acid
α,α,α-Trifluoro-2,4-cresotic Acid
4-Trifluoromethyl-2-hydroxybenzoic Acid
Desacetyl Triflusal
4-Trifluoromethylsalicylic acid
4-(Trifluoromethyl)salicylic acid
CAS Number
328-90-5
MDL Number
MFCD01529657
PubChem SID
160975109
PubChem CID
164578

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7575486  H Acceptors
H Donor LogD (pH = 5.5) 0.17756708 
LogD (pH = 7.4) -0.6421133  Log P 2.8551118 
Molar Refractivity 41.2688 cm3 Polarizability 14.765727 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
176-178°C expand Show data source
Hydrophobicity(logP)
3.262 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D288765 external link
The active metabolite of Triflusal; inhibits cardiac hypertrophy in vitro and in vivo by blocking the NF-κB signaling pathway.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bayon, Y., et al.: Br. J. Pharmacol., 126, 1359 (1999)
  • • Cabrero, A., et al.: Diabetes, 50, 1883 (1999)
  • • Cabrero, A., et al.: J. Biol. Chem., 277, 10100 (1999)
  • • Culebras, A., et al.: Neurology, 62, 1073 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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