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Molecule
2,4-Dinitroiodobenzene
CAS: 709-49-9 · C6H3IN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 709-49-9
- Molecular Formula
- C6H3IN2O4
- Molecular Mass
- 294.00 g/mol
Identifiers
CAS Registry Number
709-49-9
SMILES
O=[N+]([O-])c1ccc(I)c([N+](=O)[O-])c1
InChI Key
FXMKXMJLXRTQSW-UHFFFAOYSA-N
InChI
InChI=1S/C6H3IN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
Names and Synonyms
- 2,4-Dinitroiodobenzene Synonym
- Benzene, 1-iodo-2,4-dinitro- Synonym
- 1-Iodo-2,4-dinitrobenzene Synonym
- 2,4-Dinitroiodobenzene Synonym
- 1,3-Dinitro-4-iodobenzene Synonym
- 2,4-Dinitrophenyl iodide Synonym
- 4-Iodo-1,3-dinitrobenzene Synonym
- NSC 10266 Synonym
- 2,4-Dinitro-1-iodobenzene Synonym
- 6-Iodo-1,3-dinitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.00 g/mol | CAS Common Chemistry |
| 294.004 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(I)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3IN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=FXMKXMJLXRTQSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88.7 °C | CAS Common Chemistry |
| Name | 2,4-Dinitroiodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 2.1076 | RDKit |
| Molar Refractivity | 52.467800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 293.913754576 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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| 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 = 294.00 g/mol. Edit any field — others recompute live.
