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Molecule
Bromfenac Sodium
CAS: 91714-93-1 · C15H12BrNNaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91714-93-1
- Molecular Formula
- C15H12BrNNaO3
- Molecular Mass
- 357.16 g/mol
Identifiers
CAS Registry Number
91714-93-1
SMILES
Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1.[Na]
InChI Key
FAPSEIVSAWZQLB-UHFFFAOYSA-N
InChI
InChI=1S/C15H12BrNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);
Names and Synonyms
- Bromfenac Sodium Synonym
- Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, sodium salt (1:1) Synonym
- Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, monosodium salt Synonym
- Bromfenac sodium Synonym
- AHR 10282B Synonym
- Bronuck Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.16 g/mol | CAS Common Chemistry |
| 357.159 g/mol | RDKit | |
| 358.167 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CC=1C=CC=C(C(=O)C2=CC=C(Br)C=C2)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C15H12BrNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19); | CAS Common Chemistry |
| InChI Key | InChIKey=FAPSEIVSAWZQLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 285 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | Bromfenac sodium | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.39000000000001 Ų | RDKit |
| 80.39 Ų | RDKit | |
| LogP | 2.5086000000000013 | RDKit |
| 2.5086 | RDKit | |
| 2.52 | chempirical lib | |
| Molar Refractivity | 85.52270000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 355.989824624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 357.16 g/mol. Edit any field — others recompute live.
