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Molecule
5-Chlorosalicylanilide
CAS: 4638-48-6 · C13H10ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4638-48-6
- Molecular Formula
- C13H10ClNO2
- Molecular Mass
- 247.68 g/mol
Identifiers
CAS Registry Number
4638-48-6
SMILES
OC(=Nc1ccccc1)c1cc(Cl)ccc1O
InChI Key
KGYNGVVNFRUOOZ-UHFFFAOYSA-N
InChI
InChI=1S/C13H10ClNO2/c14-9-6-7-12(16)11(8-9)13(17)15-10-4-2-1-3-5-10/h1-8,16H,(H,15,17)
Names and Synonyms
- 5-Chlorosalicylanilide Systematic Name
- Benzamide, 5-chloro-2-hydroxy-N-phenyl- Synonym
- Salicylanilide, 5-chloro- Synonym
- 5-Chloro-2-hydroxy-N-phenylbenzamide Synonym
- 5-Chlorosalicylanilide Synonym
- WR 13084 Synonym
- NSC 402600 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.68 g/mol | CAS Common Chemistry |
| 247.68099999999998 g/mol | RDKit | |
| 247.681 g/mol | RDKit | |
| 247.678 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C=CC=CC1)C2=CC(Cl)=CC=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C13H10ClNO2/c14-9-6-7-12(16)11(8-9)13(17)15-10-4-2-1-3-5-10/h1-8,16H,(H,15,17) | CAS Common Chemistry |
| InChI Key | InChIKey=KGYNGVVNFRUOOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211 °C | CAS Common Chemistry |
| Name | 5-Chlorosalicylanilide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.82000000000001 Ų | RDKit |
| 52.82 Ų | RDKit | |
| LogP | 3.681900000000001 | RDKit |
| 3.6819 | RDKit | |
| Molar Refractivity | 68.38460000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 247.04000624 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
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MW = 247.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10ClNO2.
