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Molecule
Rafoxanide
CAS: 22662-39-1 · C19H11Cl2I2NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22662-39-1
- Molecular Formula
- C19H11Cl2I2NO3
- Molecular Mass
- 626.02 g/mol
Identifiers
CAS Registry Number
22662-39-1
SMILES
OC(=Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O
InChI Key
NEMNPWINWMHUMR-UHFFFAOYSA-N
InChI
InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)
Names and Synonyms
- Rafoxanide Common Name
- Benzamide, N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodo- Synonym
- Salicylanilide, 3′-chloro-4′-(p-chlorophenoxy)-3,5-diiodo- Synonym
- N-[3-Chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodobenzamide Synonym
- Rafoxanide Synonym
- 3,5-Diiodo-3′-chloro-4′-(p-chlorophenoxy)salicylanilide Synonym
- 3,5-Diodo-3′-chloro-4′-(p-chlorophenoxy)salicylanilide Synonym
- Ranide Synonym
- 3′-Chloro-4′-(p-chlorophenoxy)-3,5-diiodosalicylanilide Synonym
- 3′-Chloro-4′-(4-chlorophenoxy)-3,5-diiodosalicylanilide Synonym
- Disalan Synonym
- NSC 355278 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 626.02 g/mol | CAS Common Chemistry |
| 626.0150000000001 g/mol | RDKit | |
| 626.015 g/mol | RDKit | |
| 626.009 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rafoxanide | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=CC=C(OC2=CC=C(Cl)C=C2)C(Cl)=C1)C=3C=C(I)C=C(I)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26) | CAS Common Chemistry |
| InChI Key | InChIKey=NEMNPWINWMHUMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169 °C | CAS Common Chemistry |
| Name | Rafoxanide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 62.05000000000001 Ų | RDKit |
| 62.05 Ų | RDKit | |
| LogP | 7.336800000000003 | RDKit |
| 7.3368 | RDKit | |
| Molar Refractivity | 125.34460000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 624.820544572 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.
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MW = 626.02 g/mol. Edit any field — others recompute live.
