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Flurbiprofen Sodium
CAS: 56767-76-1 | C15H13FNaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56767-76-1
Molecular Formula:
C15H13FNaO2
Molecular Mass:
267.25 g/mol
Names and Synonyms:
Flurbiprofen Sodium
[1,1′-Biphenyl]-4-acetic acid, 2-fluoro-α-methyl-, sodium salt (1:1)
[1,1′-Biphenyl]-4-acetic acid, 2-fluoro-α-methyl-, sodium salt
Sodium flurbiprofen
Sodium 3-fluoro-4-phenylhydratropate
Flurbiprofen sodium salt
Flurbiprofen sodium
Ocufen
2-Fluoro-α-methyl-4-diphenylacetic acid sodium salt
2-(2-Fluorobiphenyl-4-yl)propionic acid sodium salt
Ocuflur
Identifiers:
SMILES:
CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1.[Na]
InChI:
InChI=1S/C15H13FO2.Na/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;/h2-10H,1H3,(H,17,18);
Key Properties
Melting Point
114-116 °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 | 267.25 g/mol | CAS Common Chemistry |
| 267.255 g/mol | RDKit | |
| 267.079727156 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C(C=1C=CC(=C(F)C1)C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H13FO2.Na/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;/h2-10H,1H3,(H,17,18); | CAS Common Chemistry |
| InChI Key | InChIKey=CGCMNXTUJNJYIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-116 °C | CAS Common Chemistry |
| Name | Flurbiprofen sodium | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.3000000000000016 | RDKit |
| Molar Refractivity | 73.64080000000003 | RDKit |
