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Molecule
2-Chloro-1-Iodo-4-Nitrobenzene
CAS: 41252-96-4 · C6H3ClINO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41252-96-4
- Molecular Formula
- C6H3ClINO2
- Molecular Mass
- 283.45 g/mol
Identifiers
CAS Registry Number
41252-96-4
SMILES
O=[N+]([O-])c1ccc(I)c(Cl)c1
InChI Key
FQXFHRSYMORXKN-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClINO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H
Names and Synonyms
- 2-Chloro-1-Iodo-4-Nitrobenzene Systematic Name
- Benzene, 2-chloro-1-iodo-4-nitro- Synonym
- 2-Chloro-1-iodo-4-nitrobenzene Synonym
- 3-Chloro-4-iodonitrobenzene Synonym
- NSC 83313 Synonym
- 1-Chloro-2-iodo-5-nitrobenzene Synonym
- 2-Chloro-4-nitrophenyl iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.45 g/mol | CAS Common Chemistry |
| 283.452 g/mol | RDKit | |
| 283.449 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(I)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClINO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=FQXFHRSYMORXKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Chloro-1-iodo-4-nitrobenzene | 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 | 2.852800000000001 | RDKit |
| 2.8528 | RDKit | |
| Molar Refractivity | 50.823400000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 282.88970401600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
External Resources
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MW = 283.45 g/mol. Edit any field — others recompute live.
