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1-Iodo-2-Nitrobenzene
CAS: 609-73-4 | C6H4INO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
609-73-4
Molecular Formula:
C6H4INO2
Molecular Mass:
249.01 g/mol
Names and Synonyms:
1-Iodo-2-Nitrobenzene
2-Nitroiodobenzene
2-Iodonitrobenzene
o-Nitroiodobenzene
o-Nitrophenyl iodide
2-Nitrophenyl iodide
1-Nitro-2-iodobenzene
Benzene, 1-iodo-2-nitro-
1-Iodo-2-nitrobenzene
o-Iodonitrobenzene
NSC 9793
2-Nitro-1-iodobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1I
InChI:
InChI=1S/C6H4INO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
Key Properties
Boiling Point
290 °C
CAS Common Chemistry
Melting Point
54 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.01 g/mol | CAS Common Chemistry |
| 249.00699999999995 g/mol | RDKit | |
| 248.928676368 g/mol | RDKit | |
| Boiling Point | 290 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1I | CAS Common Chemistry |
| InChI | InChI=1S/C6H4INO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=JXMZUNPWVXQADG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | 1-Iodo-2-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 | RDKit |
