Back to Search
1,2-Dichloro-4-Iodobenzene
CAS: 20555-91-3 | C6H3Cl2I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20555-91-3
Molecular Formula:
C6H3Cl2I
Molecular Mass:
272.90 g/mol
Names and Synonyms:
1,2-Dichloro-4-Iodobenzene
Benzene, 1,2-dichloro-4-iodo-
1,2-Dichloro-4-iodobenzene
3,4-Dichloroiodobenzene
3,4-Dichlorophenyl iodide
3,4-Dichloro-1-iodobenzene
4-Iodo-1,2-dichlorobenzene
1-Iodo-3,4-dichlorobenzene
Identifiers:
SMILES:
Clc1ccc(I)cc1Cl
InChI:
InChI=1S/C6H3Cl2I/c7-5-2-1-4(9)3-6(5)8/h1-3H
Key Properties
Melting Point
30.5 °C
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 | 272.90 g/mol | CAS Common Chemistry |
| 272.9 g/mol | RDKit | |
| 271.865653456 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(I)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2I/c7-5-2-1-4(9)3-6(5)8/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=NADPFZNWCQIJJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30.5 °C | CAS Common Chemistry |
| Name | 1,2-Dichloro-4-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 |
| Molar Refractivity | 49.17900000000001 | RDKit |
