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Molecule
Ioxynil
CAS: 1689-83-4 · C7H3I2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1689-83-4
- Molecular Formula
- C7H3I2NO
- Molecular Mass
- 370.91 g/mol
Identifiers
CAS Registry Number
1689-83-4
SMILES
N#Cc1cc(I)c(O)c(I)c1
InChI Key
NRXQIUSYPAHGNM-UHFFFAOYSA-N
InChI
InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
Names and Synonyms
- Ioxynil Synonym
- Benzonitrile, 4-hydroxy-3,5-diiodo- Synonym
- 4-Hydroxy-3,5-diiodobenzonitrile Synonym
- 3,5-Diiodo-4-hydroxybenzonitrile Synonym
- Ioxynil Synonym
- Actril Synonym
- Certrol Synonym
- 4-Cyano-2,6-diiodophenol Synonym
- CA 69-15 Synonym
- Joxynil Synonym
- Trevespan Synonym
- 2,6-Diiodo-4-cyanophenol Synonym
- Bentrol Synonym
- Cipotril Synonym
- Exp 30004A Synonym
- Ioksynil Synonym
- MB 8873 Synonym
- Toxynil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.91 g/mol | CAS Common Chemistry |
| 370.91499999999996 g/mol | RDKit | |
| 370.915 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(I)=C(O)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H | CAS Common Chemistry |
| InChI Key | InChIKey=NRXQIUSYPAHGNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212-213 °C | CAS Common Chemistry |
| Name | Ioxynil | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
| 44.02 Ų | RDKit | |
| LogP | 2.4730799999999995 | RDKit |
| 2.4731 | RDKit | |
| 2.32 | chempirical lib | |
| Molar Refractivity | 58.25580000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 370.830409716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 370.91 g/mol. Edit any field — others recompute live.
