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1,2-Diiodobenzene
CAS: 615-42-9 | C6H4I2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-42-9
Molecular Formula:
C6H4I2
Molecular Mass:
329.91 g/mol
Names and Synonyms:
1,2-Diiodobenzene
Benzene, 1,2-diiodo-
Benzene, o-diiodo-
1,2-Diiodobenzene
o-Diiodobenzene
1,2-Phenylene diiodide
NSC 29029
Identifiers:
SMILES:
Ic1ccccc1I
InChI:
InChI=1S/C6H4I2/c7-5-3-1-2-4-6(5)8/h1-4H
Key Properties
Boiling Point
287 °C
CAS Common Chemistry
Melting Point
27 °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 | 329.91 g/mol | CAS Common Chemistry |
| 329.906 g/mol | RDKit | |
| 329.840246128 g/mol | RDKit | |
| Boiling Point | 287 °C | CAS Common Chemistry |
| Canonical SMILES | IC=1C=CC=CC1I | CAS Common Chemistry |
| InChI | InChI=1S/C6H4I2/c7-5-3-1-2-4-6(5)8/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=BBOLNFYSRZVALD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27 °C | CAS Common Chemistry |
| Name | 1,2-Diiodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.8958000000000004 | RDKit |
| Molar Refractivity | 51.87600000000002 | RDKit |
