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Molecule
Diclofenac
CAS: 15307-86-5 · C14H11Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15307-86-5
- Molecular Formula
- C14H11Cl2NO2
- Molecular Mass
- 296.15 g/mol
Identifiers
CAS Registry Number
15307-86-5
SMILES
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChI Key
DCOPUUMXTXDBNB-UHFFFAOYSA-N
InChI
InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
Names and Synonyms
- Diclofenac Synonym
- Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]- Synonym
- Acetic acid, [o-(2,6-dichloroanilino)phenyl]- Synonym
- 2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid Synonym
- N-(2,6-Dichlorophenyl)-o-aminophenylacetic acid Synonym
- [o-(2,6-Dichloroanilino)phenyl]acetic acid Synonym
- 2-(2,6-Dichloroanilino)phenylacetic acid Synonym
- Diclofenac acid Synonym
- Dichlofenac Synonym
- Diclofenac Synonym
- 2-(2,6-Dichlorophenylamino)phenylacetic acid Synonym
- Pennsaid Synonym
- Dicloreuma Synonym
- Transfenac Synonym
- Diclomelan Synonym
- Diclofenamic acid Synonym
- Diclac Synonym
- Voltaflan Synonym
- 2-[2-(2,6-Dichlorophenylamino)phenyl]acetic acid Synonym
- Ortofen Synonym
- DCF 100C Synonym
- Dicloftil Synonym
- Voltaren Dolo Synonym
- Flector EP Tissugel Synonym
- Flector Synonym
- Zorvolex Synonym
- Vetagesic Synonym
- Zolterol Synonym
- 2-[2-(2,6-Dichloroanilino)phenyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.15 g/mol | CAS Common Chemistry |
| 296.153 g/mol | RDKit | |
| 296.147 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC=1C=CC=CC1NC=2C(Cl)=CC=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-158 °C | CAS Common Chemistry |
| Name | Diclofenac | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 4.364100000000001 | RDKit |
| 4.3641 | RDKit | |
| Molar Refractivity | 77.52650000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 295.01668395200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
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MW = 296.15 g/mol. Edit any field — others recompute live.
