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Flurbiprofen Axetil
CAS: 91503-79-6 | C19H19FO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91503-79-6
Molecular Formula:
C19H19FO4
Molecular Mass:
330.36 g/mol
Names and Synonyms:
Flurbiprofen Axetil
[1,1′-Biphenyl]-4-acetic acid, 2-fluoro-α-methyl-, 1-(acetyloxy)ethyl ester
Flurbiprofen axetil
LFP 83
1-Acetoxyethyl 2-(2-fluoro-4-biphenylyl)propionate
Ropiopn
1-Acetoxyethyl 2-(2-fluoro-[1,1′-biphenyl]-4-yl)propanoate
Identifiers:
SMILES:
CC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
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
Key Properties
Boiling Point
174 °C @ Press: 0.8 Torr
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 | 330.36 g/mol | CAS Common Chemistry |
| 330.355 g/mol | RDKit | |
| 330.12673730800003 g/mol | RDKit | |
| Boiling Point | 174 °C @ Press: 0.8 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 87.57100000000004 | RDKit |
