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Molecule
Diphenyliodonium Iodide
CAS: 2217-79-0 · C12H10I2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2217-79-0
- Molecular Formula
- C12H10I2
- Molecular Mass
- 408.02 g/mol
Identifiers
CAS Registry Number
2217-79-0
SMILES
[I-].c1ccc([I+]c2ccccc2)cc1
InChI Key
WQIRVUAXANLUPO-UHFFFAOYSA-M
InChI
InChI=1S/C12H10I.HI/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h1-10H;1H/q+1;/p-1
Names and Synonyms
- Diphenyliodonium Iodide Common Name
- Iodonium, diphenyl-, iodide (1:1) Synonym
- Iodonium, diphenyl-, iodide Synonym
- Diphenyliodonium iodide Synonym
- NSC 172526 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.02 g/mol | CAS Common Chemistry |
| 408.02000000000004 g/mol | RDKit | |
| Canonical SMILES | [I-].[I+](C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10I.HI/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h1-10H;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=WQIRVUAXANLUPO-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 162 °C | CAS Common Chemistry |
| Name | Diphenyliodonium iodide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -3.1809999999999965 | RDKit |
| -3.181 | RDKit | |
| Molar Refractivity | 50.27800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 407.88719632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 408.02 g/mol. Edit any field — others recompute live.
