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Molecule
1-Iodo-3-Nitrobenzene
CAS: 645-00-1 · C6H4INO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 645-00-1
- Molecular Formula
- C6H4INO2
- Molecular Mass
- 249.01 g/mol
Identifiers
CAS Registry Number
645-00-1
SMILES
O=[N+]([O-])c1cccc(I)c1
InChI Key
CBYAZOKPJYBCHE-UHFFFAOYSA-N
InChI
InChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
Names and Synonyms
- 1-Iodo-3-Nitrobenzene Synonym
- Benzene, 1-iodo-3-nitro- Synonym
- 1-Iodo-3-nitrobenzene Synonym
- m-Iodonitrobenzene Synonym
- 3-Iodonitrobenzene Synonym
- m-Nitrophenyl iodide Synonym
- 3-Iodo-1-nitrobenzene Synonym
- 3-Nitrophenyl iodide Synonym
- 3-Nitroiodobenzene Synonym
- m-Nitroiodobenzene Synonym
- NSC 3538 Synonym
- 3-Nitro-1-iodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.01 g/mol | CAS Common Chemistry |
| 249.00699999999998 g/mol | RDKit | |
| 249.007 g/mol | RDKit | |
| Boiling Point | 280 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=C(I)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=CBYAZOKPJYBCHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38.5 °C | CAS Common Chemistry |
| Name | 1-Iodo-3-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 | 45.81340000000001 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
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
