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Molecule
Oxyclozanide
CAS: 2277-92-1 · C13H6Cl5NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2277-92-1
- Molecular Formula
- C13H6Cl5NO3
- Molecular Mass
- 401.46 g/mol
Identifiers
CAS Registry Number
2277-92-1
SMILES
OC(=Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl
InChI Key
JYWIYHUXVMAGLG-UHFFFAOYSA-N
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)
Names and Synonyms
- Oxyclozanide Common Name
- Zanil Synonym
- Benzamide, 2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxy- Synonym
- Salicylanilide, 3,3′,5,5′,6-pentachloro-2′-hydroxy- Synonym
- 2,3,5-Trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide Synonym
- Oxyclozanide Synonym
- 3,5,6,3′,5′-Pentachloro-2,2′-dihydroxybenzanilide Synonym
- 3,3′,5,5′,6-Pentachloro-2,2′-dihydroxybenzanilide Synonym
- Oxyclozanid Synonym
- Diplin Synonym
- ICI 46638 Synonym
- Zanilox Synonym
- 3,3′,5,5′,6-Pentachloro-2′-hydroxysalicylanilide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 401.46 g/mol | CAS Common Chemistry |
| 401.46000000000015 g/mol | RDKit | |
| 401.445 g/mol | chempirical lib | |
| 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 |
| 73.05 Ų | RDKit | |
| LogP | 6.001100000000001 | RDKit |
| 6.0011 | RDKit | |
| Molar Refractivity | 90.08940000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 398.879031452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 401.46 g/mol. Edit any field — others recompute live.
