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Molecule
Aceclofenac
CAS: 89796-99-6 · C16H13Cl2NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89796-99-6
- Molecular Formula
- C16H13Cl2NO4
- Molecular Mass
- 354.19 g/mol
Identifiers
CAS Registry Number
89796-99-6
SMILES
O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChI Key
MNIPYSSQXLZQLJ-UHFFFAOYSA-N
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)
Names and Synonyms
- Aceclofenac Synonym
- Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, carboxymethyl ester Synonym
- Aceclofenac Synonym
- Falcol Synonym
- Gerbin Synonym
- 2-[[2-[(2,6-Dichlorophenyl)amino]phenyl]acetoxy]acetic acid Synonym
- Airtal Synonym
- Tresquim Synonym
- Biofenac Synonym
- PR 82/3 Synonym
- Aceclofar Synonym
- Bristaflam Synonym
- Glycolic acid 2-[o-(2,6-dichloroanilino)phenyl]acetate Synonym
- Zerodol Synonym
- Hifenac Synonym
- Preservex Synonym
- [2-[(2,6-Dichlorophenyl)amino]phenyl]acetoxyacetic acid Synonym
- Hifenac-TL Synonym
- Dolokind Synonym
- Acepac Synonym
- Flexidol Synonym
- Aceclofenac BP Synonym
- Aceclo Synonym
- Aceclo Plus Synonym
- [2-(2,6-Dichloro-phenylamino)-phenyl]-acetic acid carboxymethyl ester Synonym
- 2-[2-[2-(2,6-Dichloroanilino)phenyl]acetyl]oxyacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.19 g/mol | CAS Common Chemistry |
| 354.1890000000001 g/mol | RDKit | |
| 354.189 g/mol | RDKit | |
| 354.183 g/mol | chempirical lib | |
| 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 |
| 3.9073 | RDKit | |
| Molar Refractivity | 88.48550000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 353.02216325600006 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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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.
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MW = 354.19 g/mol. Edit any field — others recompute live.
