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Aceclofenac
CAS: 89796-99-6 | C16H13Cl2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89796-99-6
Molecular Formula:
C16H13Cl2NO4
Molecular Mass:
354.19 g/mol
Names and Synonyms:
Aceclofenac
Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, carboxymethyl ester
Aceclofenac
Falcol
Gerbin
2-[[2-[(2,6-Dichlorophenyl)amino]phenyl]acetoxy]acetic acid
Airtal
Tresquim
Biofenac
PR 82/3
Aceclofar
Bristaflam
Glycolic acid 2-[o-(2,6-dichloroanilino)phenyl]acetate
Zerodol
Hifenac
Preservex
[2-[(2,6-Dichlorophenyl)amino]phenyl]acetoxyacetic acid
Hifenac-TL
Dolokind
Acepac
Flexidol
Aceclofenac BP
Aceclo
Aceclo Plus
[2-(2,6-Dichloro-phenylamino)-phenyl]-acetic acid carboxymethyl ester
2-[2-[2-(2,6-Dichloroanilino)phenyl]acetyl]oxyacetic acid
Identifiers:
SMILES:
O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChI:
InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)
Key Properties
Melting Point
149-150 °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 | 354.19 g/mol | CAS Common Chemistry |
| 354.1890000000001 g/mol | RDKit | |
| 353.02216325600006 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC(=O)CC=1C=CC=CC1NC=2C(Cl)=CC=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=MNIPYSSQXLZQLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-150 °C | CAS Common Chemistry |
| Name | Aceclofenac | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.63 Ų | RDKit |
| LogP | 3.907300000000002 | RDKit |
| Molar Refractivity | 88.48550000000004 | RDKit |
