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322-79-2 molecular structure
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2-(acetyloxy)-4-(trifluoromethyl)benzoic acid

ChemBase ID: 179121
Molecular Formular: C10H7F3O4
Molecular Mass: 248.1553896
Monoisotopic Mass: 248.02964336
SMILES and InChIs

SMILES:
c1cc(cc(c1C(=O)O)OC(=O)C)C(F)(F)F
Canonical SMILES:
CC(=O)Oc1cc(ccc1C(=O)O)C(F)(F)F
InChI:
InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)
InChIKey:
RMWVZGDJPAKBDE-UHFFFAOYSA-N

Cite this record

CBID:179121 http://www.chembase.cn/molecule-179121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(acetyloxy)-4-(trifluoromethyl)benzoic acid
IUPAC Traditional name
triflusal
Synonyms
2-Carboxy-5-(trifluoromethyl)phenyl Acetate
Disgren
UR 1501
Triflusal
2-(Acetyloxy)-4-(trifluoromethyl)benzoic Acid
α,α,α-Trifluoro-2,4-cresotic Acid Acetate
2-Acetoxy-4-(trifluoromethyl)benzoic Acid
CAS Number
322-79-2
PubChem SID
164235031
PubChem CID
9458

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9458 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.385732  H Acceptors
H Donor LogD (pH = 5.5) 0.014726669 
LogD (pH = 7.4) -1.2905399  Log P 2.1159382 
Molar Refractivity 50.4203 cm3 Polarizability 18.585535 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
114-117°C expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Target
COX expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T793600 external link
An analog of Aspirin; inhibits platelet aggregation. Antithrombotic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Morell, J., et al.: Therapie, 32, 337 (1977)
  • • Rutllant, M., et al.: Curr. Ther. Res., 22, 510 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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