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Molecule
Triflusal
CAS: 322-79-2 · C10H7F3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 322-79-2
- Molecular Formula
- C10H7F3O4
- Molecular Mass
- 248.16 g/mol
Identifiers
CAS Registry Number
322-79-2
SMILES
CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
InChI Key
RMWVZGDJPAKBDE-UHFFFAOYSA-N
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)
Names and Synonyms
- Triflusal Common Name
- Benzoic acid, 2-(acetyloxy)-4-(trifluoromethyl)- Synonym
- 2,4-Cresotic acid, α,α,α-trifluoro-, acetate Synonym
- 2-(Acetyloxy)-4-(trifluoromethyl)benzoic acid Synonym
- Triflusal Synonym
- UR 1501 Synonym
- 2-Acetoxy-4-(trifluoromethyl)benzoic acid Synonym
- Disgren Synonym
- 2-Carboxy-5-(trifluoromethyl)phenyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.16 g/mol | CAS Common Chemistry |
| 248.15599999999998 g/mol | RDKit | |
| 248.156 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 |
| 63.6 Ų | RDKit | |
| LogP | 2.3289 | RDKit |
| Molar Refractivity | 49.71230000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 248.029643364 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 248.16 g/mol. Edit any field — others recompute live.
