Back to Search
Molecule
Tolfenamic Acid
CAS: 13710-19-5 · C14H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13710-19-5
- Molecular Formula
- C14H12ClNO2
- Molecular Mass
- 261.71 g/mol
Identifiers
CAS Registry Number
13710-19-5
SMILES
Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChI Key
YEZNLOUZAIOMLT-UHFFFAOYSA-N
InChI
InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)
Names and Synonyms
- Tolfenamic Acid Common Name
- Benzoic acid, 2-[(3-chloro-2-methylphenyl)amino]- Synonym
- Anthranilic acid, N-(3-chloro-o-tolyl)- Synonym
- 2-[(3-Chloro-2-methylphenyl)amino]benzoic acid Synonym
- N-(2-Methyl-3-chlorophenyl)anthranilic acid Synonym
- N-(3-Chloro-o-tolyl)anthranilic acid Synonym
- Tolfenamic acid Synonym
- GEA 6414 Synonym
- Clotam Synonym
- Tolfedine Synonym
- Tolfine Synonym
- Migea Synonym
- Tolfenamate Synonym
- 2-(3-Chloro-2-methylanilino)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.71 g/mol | CAS Common Chemistry |
| 261.70799999999997 g/mol | RDKit | |
| 261.708 g/mol | RDKit | |
| 261.705 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1NC=2C=CC=C(Cl)C2C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=YEZNLOUZAIOMLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207-207.5 °C | CAS Common Chemistry |
| Name | Tolfenamic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 4.090220000000002 | RDKit |
| 4.0902 | RDKit | |
| Molar Refractivity | 72.87300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 261.055656304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 261.71 g/mol. Edit any field — others recompute live.
