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Molecule
1-Iodo-4-Nitrobenzene
CAS: 636-98-6 · C6H4INO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 636-98-6
- Molecular Formula
- C6H4INO2
- Molecular Mass
- 249.01 g/mol
Identifiers
CAS Registry Number
636-98-6
SMILES
O=[N+]([O-])c1ccc(I)cc1
InChI Key
SCCCFNJTCDSLCY-UHFFFAOYSA-N
InChI
InChI=1S/C6H4INO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
Names and Synonyms
- 1-Iodo-4-Nitrobenzene Systematic Name
- Benzene, 1-iodo-4-nitro- Synonym
- 1-Iodo-4-nitrobenzene Synonym
- p-Iodonitrobenzene Synonym
- p-Nitrophenyl iodide Synonym
- 4-Iodonitrobenzene Synonym
- p-Nitroiodobenzene Synonym
- 4-Nitroiodobenzene Synonym
- 4-Nitrophenyl iodide Synonym
- 4-Iodo-1-nitrobenzene Synonym
- 4-Nitro-1-iodobenzene Synonym
- NSC 9794 Synonym
- 1-Nitro-4-iodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.01 g/mol | CAS Common Chemistry |
| 249.007 g/mol | RDKit | |
| Boiling Point | 288 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4INO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=SCCCFNJTCDSLCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174.7 °C | CAS Common Chemistry |
| Name | 1-Iodo-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.1994 | RDKit |
| Molar Refractivity | 45.813400000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 248.928676368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 249.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4INO2.
