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1-Iodo-4-Nitrobenzene
CAS: 636-98-6 | C6H4INO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
636-98-6
Molecular Formula:
C6H4INO2
Molecular Mass:
249.01 g/mol
Names and Synonyms:
1-Iodo-4-Nitrobenzene
Benzene, 1-iodo-4-nitro-
1-Iodo-4-nitrobenzene
p-Iodonitrobenzene
p-Nitrophenyl iodide
4-Iodonitrobenzene
p-Nitroiodobenzene
4-Nitroiodobenzene
4-Nitrophenyl iodide
4-Iodo-1-nitrobenzene
4-Nitro-1-iodobenzene
NSC 9794
1-Nitro-4-iodobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(I)cc1
InChI:
InChI=1S/C6H4INO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
Key Properties
Boiling Point
288 °C
CAS Common Chemistry
Melting Point
174.7 °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 |
| 249.007 g/mol | RDKit | |
| 248.928676368 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 | RDKit |
