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Molecule
4-Iodo-2-Nitrobenzenamine
CAS: 20691-72-9 · C6H5IN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20691-72-9
- Molecular Formula
- C6H5IN2O2
- Molecular Mass
- 264.02 g/mol
Identifiers
CAS Registry Number
20691-72-9
SMILES
Nc1ccc(I)cc1[N+](=O)[O-]
InChI Key
QVCRSYXVWPPBFJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5IN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2
Names and Synonyms
- 4-Iodo-2-Nitrobenzenamine Synonym
- Benzenamine, 4-iodo-2-nitro- Synonym
- Aniline, 4-iodo-2-nitro- Synonym
- 4-Iodo-2-nitrobenzenamine Synonym
- 4-Iodo-2-nitroaniline Synonym
- 2-Nitro-4-iodoaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.02 g/mol | CAS Common Chemistry |
| 264.02200000000005 g/mol | RDKit | |
| 264.022 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(I)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5IN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QVCRSYXVWPPBFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121-122 °C | CAS Common Chemistry |
| Name | 4-Iodo-2-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| 64.32 Ų | chempirical lib | |
| LogP | 1.7816 | RDKit |
| Molar Refractivity | 50.22579999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 263.9395754 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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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 = 264.02 g/mol. Edit any field — others recompute live.
