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Molecule
1,3-Dichloro-5-Iodobenzene
CAS: 3032-81-3 · C6H3Cl2I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3032-81-3
- Molecular Formula
- C6H3Cl2I
- Molecular Mass
- 272.90 g/mol
Identifiers
CAS Registry Number
3032-81-3
SMILES
Clc1cc(Cl)cc(I)c1
InChI Key
AATPRMRVLQZEHB-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl2I/c7-4-1-5(8)3-6(9)2-4/h1-3H
Names and Synonyms
- 1,3-Dichloro-5-Iodobenzene Synonym
- Benzene, 1,3-dichloro-5-iodo- Synonym
- 1,3-Dichloro-5-iodobenzene Synonym
- 3,5-Dichlorophenyl iodide Synonym
- 3,5-Dichloroiodobenzene Synonym
- 1-Iodo-3,5-dichlorobenzene Synonym
- NSC 80149 Synonym
- 3,5-Dichloro-1-iodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.90 g/mol | CAS Common Chemistry |
| 272.9 g/mol | RDKit | |
| 272.894 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(Cl)C=C(I)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2I/c7-4-1-5(8)3-6(9)2-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=AATPRMRVLQZEHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | 1,3-Dichloro-5-iodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5980000000000008 | RDKit |
| 3.598 | RDKit | |
| 3.33 | chempirical lib | |
| Molar Refractivity | 49.17900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 271.865653456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 272.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Cl2I.
