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1-Iodo-3-Nitrobenzene
CAS: 645-00-1 | C6H4INO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
645-00-1
Molecular Formula:
C6H4INO2
Molecular Mass:
249.01 g/mol
Names and Synonyms:
1-Iodo-3-Nitrobenzene
Benzene, 1-iodo-3-nitro-
1-Iodo-3-nitrobenzene
m-Iodonitrobenzene
3-Iodonitrobenzene
m-Nitrophenyl iodide
3-Iodo-1-nitrobenzene
3-Nitrophenyl iodide
3-Nitroiodobenzene
m-Nitroiodobenzene
NSC 3538
3-Nitro-1-iodobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cccc(I)c1
InChI:
InChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
Key Properties
Boiling Point
280 °C
CAS Common Chemistry
Melting Point
38.5 °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 |
| 249.00699999999998 g/mol | RDKit | |
| 248.928676368 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 | RDKit |
