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Molecule
2,4-Dichloro-1-Iodobenzene
CAS: 29898-32-6 · C6H3Cl2I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29898-32-6
- Molecular Formula
- C6H3Cl2I
- Molecular Mass
- 272.90 g/mol
Identifiers
CAS Registry Number
29898-32-6
SMILES
Clc1ccc(I)c(Cl)c1
InChI Key
ZQKJCBDCOGLKCQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl2I/c7-4-1-2-6(9)5(8)3-4/h1-3H
Names and Synonyms
- 2,4-Dichloro-1-Iodobenzene Synonym
- Benzene, 2,4-dichloro-1-iodo- Synonym
- 2,4-Dichloro-1-iodobenzene Synonym
- 2,4-Dichloroiodobenzene Synonym
- 2,4-Dichlorophenyl iodide Synonym
- 1,3-Dichloro-4-iodobenzene Synonym
- NSC 90657 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 | |
| Boiling Point | 259-261 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(I)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2I/c7-4-1-2-6(9)5(8)3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ZQKJCBDCOGLKCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dichloro-1-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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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 = 272.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Cl2I.
