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Fenoprofen
CAS: 31879-05-7 | C15H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31879-05-7
Molecular Formula:
C15H14O3
Molecular Mass:
242.27 g/mol
Names and Synonyms:
Fenoprofen
Benzeneacetic acid, α-methyl-3-phenoxy-
Hydratropic acid, m-phenoxy-
α-Methyl-3-phenoxybenzeneacetic acid
2-(3-Phenoxyphenyl)propionic acid
3-Phenoxyhydratropic acid
2-(m-Phenoxyphenyl)propionic acid
Fenoprofen
(±)-m-Phenoxyhydratropic acid
dl-2-(3-Phenoxyphenyl)propionic acid
(±)-2-(3-Phenoxyphenyl)propionic acid
(±)-Fenoprofen
Lilly 53858
2-(3-Phenoxyphenyl)-1-propanoic acid
2-(3-Phenoxyphenyl)propanoic acid
m-Phenoxyhydratropic acid
Identifiers:
SMILES:
CC(C(=O)O)c1cccc(Oc2ccccc2)c1
InChI:
InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)
Key Properties
Boiling Point
168-171 °C @ Press: 0.11 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 | 242.27 g/mol | CAS Common Chemistry |
| 242.274 g/mol | RDKit | |
| 242.094294308 g/mol | RDKit | |
| Boiling Point | 168-171 °C @ Press: 0.11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C=1C=CC=C(OC=2C=CC=CC2)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=RDJGLLICXDHJDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fenoprofen | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.6670000000000016 | RDKit |
| Molar Refractivity | 69.00880000000004 | RDKit |
