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5-Chlorosalicylanilide
CAS: 4638-48-6 | C13H10ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4638-48-6
Molecular Formula:
C13H10ClNO2
Molecular Mass:
247.68 g/mol
Names and Synonyms:
5-Chlorosalicylanilide
Benzamide, 5-chloro-2-hydroxy-N-phenyl-
Salicylanilide, 5-chloro-
5-Chloro-2-hydroxy-N-phenylbenzamide
5-Chlorosalicylanilide
WR 13084
NSC 402600
Identifiers:
SMILES:
OC(=Nc1ccccc1)c1cc(Cl)ccc1O
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)
Key Properties
Melting Point
211 °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 | 247.68 g/mol | CAS Common Chemistry |
| 247.68099999999998 g/mol | RDKit | |
| 247.04000624 g/mol | RDKit | |
| 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 |
| LogP | 3.681900000000001 | RDKit |
| Molar Refractivity | 68.38460000000002 | RDKit |
