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Diclofenac
CAS: 15307-86-5 | C14H11Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15307-86-5
Molecular Formula:
C14H11Cl2NO2
Molecular Mass:
296.15 g/mol
Names and Synonyms:
Diclofenac
Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-
Acetic acid, [o-(2,6-dichloroanilino)phenyl]-
2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid
N-(2,6-Dichlorophenyl)-o-aminophenylacetic acid
[o-(2,6-Dichloroanilino)phenyl]acetic acid
2-(2,6-Dichloroanilino)phenylacetic acid
Diclofenac acid
Dichlofenac
Diclofenac
2-(2,6-Dichlorophenylamino)phenylacetic acid
Pennsaid
Dicloreuma
Transfenac
Diclomelan
Diclofenamic acid
Diclac
Voltaflan
2-[2-(2,6-Dichlorophenylamino)phenyl]acetic acid
Ortofen
DCF 100C
Dicloftil
Voltaren Dolo
Flector EP Tissugel
Flector
Zorvolex
Vetagesic
Zolterol
2-[2-(2,6-Dichloroanilino)phenyl]acetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
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)
Key Properties
Melting Point
156-158 °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 | 296.15 g/mol | CAS Common Chemistry |
| 296.153 g/mol | RDKit | |
| 295.01668395200005 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 77.52650000000003 | RDKit |
