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Molecule
4-Iodo-2-Nitrotoluene
CAS: 41252-97-5 · C7H6INO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41252-97-5
- Molecular Formula
- C7H6INO2
- Molecular Mass
- 263.03 g/mol
Identifiers
CAS Registry Number
41252-97-5
SMILES
Cc1ccc(I)cc1[N+](=O)[O-]
InChI Key
QLMRDNPXYNJQMQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6INO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
Names and Synonyms
- 4-Iodo-2-Nitrotoluene Systematic Name
- Benzene, 4-iodo-1-methyl-2-nitro- Synonym
- 4-Iodo-1-methyl-2-nitrobenzene Synonym
- 4-Iodo-2-nitrotoluene Synonym
- 3-Iodo-6-methylnitrobenzene Synonym
- 1-Iodo-4-methyl-3-nitrobenzene Synonym
- 4-Methyl-3-nitrophenyl iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.03 g/mol | CAS Common Chemistry |
| 263.03400000000005 g/mol | RDKit | |
| 263.034 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 |
| 2.5078 | RDKit | |
| Molar Refractivity | 50.5504 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 262.94432643199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 263.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6INO2.
