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Molecule
Flurbiprofen Axetil
CAS: 91503-79-6 · C19H19FO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91503-79-6
- Molecular Formula
- C19H19FO4
- Molecular Mass
- 330.36 g/mol
Identifiers
CAS Registry Number
91503-79-6
SMILES
CC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChI Key
ALIVXCSEERJYHU-UHFFFAOYSA-N
InChI
InChI=1S/C19H19FO4/c1-12(19(22)24-14(3)23-13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-12,14H,1-3H3
Names and Synonyms
- Flurbiprofen Axetil Synonym
- [1,1′-Biphenyl]-4-acetic acid, 2-fluoro-α-methyl-, 1-(acetyloxy)ethyl ester Synonym
- Flurbiprofen axetil Synonym
- LFP 83 Synonym
- 1-Acetoxyethyl 2-(2-fluoro-4-biphenylyl)propionate Synonym
- Ropiopn Synonym
- 1-Acetoxyethyl 2-(2-fluoro-[1,1′-biphenyl]-4-yl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.36 g/mol | CAS Common Chemistry |
| 330.355 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(OC(=O)C(C=1C=CC(=C(F)C1)C=2C=CC=CC2)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H19FO4/c1-12(19(22)24-14(3)23-13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-12,14H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ALIVXCSEERJYHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Flurbiprofen axetil | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 4.048500000000003 | RDKit |
| 4.0485 | RDKit | |
| Molar Refractivity | 87.57100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 330.12673730800003 g/mol | RDKit |
| Boiling Point | 174 °C @ 0.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 330.36 g/mol. Edit any field — others recompute live.
