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4-Iodo-2-Nitrotoluene
CAS: 41252-97-5 | C7H6INO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41252-97-5
Molecular Formula:
C7H6INO2
Molecular Mass:
263.03 g/mol
Names and Synonyms:
4-Iodo-2-Nitrotoluene
Benzene, 4-iodo-1-methyl-2-nitro-
4-Iodo-1-methyl-2-nitrobenzene
4-Iodo-2-nitrotoluene
3-Iodo-6-methylnitrobenzene
1-Iodo-4-methyl-3-nitrobenzene
4-Methyl-3-nitrophenyl iodide
Identifiers:
SMILES:
Cc1ccc(I)cc1[N+](=O)[O-]
InChI:
InChI=1S/C7H6INO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
Key Properties
Melting Point
52-53 °C @ Solvent: Ethanol
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 | 263.03 g/mol | CAS Common Chemistry |
| 263.03400000000005 g/mol | RDKit | |
| 262.94432643199997 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(I)=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6INO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QLMRDNPXYNJQMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52-53 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Iodo-2-nitrotoluene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.5078200000000006 | RDKit |
| Molar Refractivity | 50.5504 | RDKit |
