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Oxyclozanide
CAS: 2277-92-1 | C13H6Cl5NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2277-92-1
Molecular Formula:
C13H6Cl5NO3
Molecular Mass:
401.46 g/mol
Names and Synonyms:
Oxyclozanide
Benzamide, 2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxy-
Salicylanilide, 3,3′,5,5′,6-pentachloro-2′-hydroxy-
2,3,5-Trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide
Oxyclozanide
3,5,6,3′,5′-Pentachloro-2,2′-dihydroxybenzanilide
Zanil
3,3′,5,5′,6-Pentachloro-2,2′-dihydroxybenzanilide
Oxyclozanid
Diplin
ICI 46638
Zanilox
3,3′,5,5′,6-Pentachloro-2′-hydroxysalicylanilide
Identifiers:
SMILES:
OC(=Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl
InChI:
InChI=1S/C13H6Cl5NO3/c14-4-1-6(16)11(20)8(2-4)19-13(22)9-10(18)5(15)3-7(17)12(9)21/h1-3,20-21H,(H,19,22)
Key Properties
Melting Point
210 °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 | 401.46 g/mol | CAS Common Chemistry |
| 401.46000000000015 g/mol | RDKit | |
| 398.879031452 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Oxyclozanide | CAS Common Chemistry |
| Canonical SMILES | O=C(NC=1C=C(Cl)C=C(Cl)C1O)C=2C(Cl)=C(Cl)C=C(Cl)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C13H6Cl5NO3/c14-4-1-6(16)11(20)8(2-4)19-13(22)9-10(18)5(15)3-7(17)12(9)21/h1-3,20-21H,(H,19,22) | CAS Common Chemistry |
| InChI Key | InChIKey=JYWIYHUXVMAGLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C | CAS Common Chemistry |
| Name | Oxyclozanide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.05000000000001 Ų | RDKit |
| LogP | 6.001100000000001 | RDKit |
| Molar Refractivity | 90.08940000000001 | RDKit |
