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Molecule
1,4-Diiodobenzene
CAS: 624-38-4 · C6H4I2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 624-38-4
- Molecular Formula
- C6H4I2
- Molecular Mass
- 329.91 g/mol
Identifiers
CAS Registry Number
624-38-4
SMILES
Ic1ccc(I)cc1
InChI Key
LFMWZTSOMGDDJU-UHFFFAOYSA-N
InChI
InChI=1S/C6H4I2/c7-5-1-2-6(8)4-3-5/h1-4H
Names and Synonyms
- 1,4-Diiodobenzene Synonym
- Benzene, 1,4-diiodo- Synonym
- Benzene, p-diiodo- Synonym
- 1,4-Diiodobenzene Synonym
- p-Diiodobenzene Synonym
- 4-Iodophenyl iodide Synonym
- NSC 6297 Synonym
- p-Phenylene diiodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.91 g/mol | CAS Common Chemistry |
| 329.906 g/mol | RDKit | |
| Boiling Point | 285 °C | CAS Common Chemistry |
| Canonical SMILES | IC1=CC=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4I2/c7-5-1-2-6(8)4-3-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=LFMWZTSOMGDDJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131.5 °C | CAS Common Chemistry |
| Name | 1,4-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 | 2.8958000000000013 | RDKit |
| 2.8958 | RDKit | |
| 3.12 | chempirical lib | |
| Molar Refractivity | 51.87600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 329.840246128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 329.91 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4I2.
