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Triflusal
CAS: 322-79-2 | C10H7F3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
322-79-2
Molecular Formula:
C10H7F3O4
Molecular Mass:
248.16 g/mol
Names and Synonyms:
Triflusal
Benzoic acid, 2-(acetyloxy)-4-(trifluoromethyl)-
2,4-Cresotic acid, α,α,α-trifluoro-, acetate
2-(Acetyloxy)-4-(trifluoromethyl)benzoic acid
Triflusal
UR 1501
2-Acetoxy-4-(trifluoromethyl)benzoic acid
Disgren
2-Carboxy-5-(trifluoromethyl)phenyl acetate
Identifiers:
SMILES:
CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
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)
Key Properties
Melting Point
121 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.16 g/mol | CAS Common Chemistry |
| 248.15599999999998 g/mol | RDKit | |
| 248.029643364 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1OC(=O)C)C(F)(F)F | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=RMWVZGDJPAKBDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121 °C | CAS Common Chemistry |
| Name | Triflusal | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 2.3289 | RDKit |
| Molar Refractivity | 49.71230000000001 | RDKit |
