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Molecule
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
Identifiers
CAS Registry Number
56767-76-1
SMILES
CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1.[Na]
InChI Key
CGCMNXTUJNJYIY-UHFFFAOYSA-N
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);
Names and Synonyms
- Flurbiprofen Sodium Synonym
- [1,1′-Biphenyl]-4-acetic acid, 2-fluoro-α-methyl-, sodium salt (1:1) Synonym
- [1,1′-Biphenyl]-4-acetic acid, 2-fluoro-α-methyl-, sodium salt Synonym
- Sodium flurbiprofen Synonym
- Sodium 3-fluoro-4-phenylhydratropate Synonym
- Flurbiprofen sodium salt Synonym
- Flurbiprofen sodium Synonym
- Ocufen Synonym
- 2-Fluoro-α-methyl-4-diphenylacetic acid sodium salt Synonym
- 2-(2-Fluorobiphenyl-4-yl)propionic acid sodium salt Synonym
- Ocuflur Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.25 g/mol | CAS Common Chemistry |
| 267.255 g/mol | RDKit | |
| 268.263 g/mol | chempirical lib | |
| 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 |
| 3.3 | RDKit | |
| 2.99 | chempirical lib | |
| Molar Refractivity | 73.64080000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 267.079727156 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 267.25 g/mol. Edit any field — others recompute live.
