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Molecule
Iodonium, Diphenyl-, Nitrate (1:1)
CAS: 722-56-5 · C12H10INO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 722-56-5
- Molecular Formula
- C12H10INO3
- Molecular Mass
- 343.12 g/mol
Identifiers
CAS Registry Number
722-56-5
SMILES
O=[N+]([O-])[O-].c1ccc([I+]c2ccccc2)cc1
InChI Key
CQZCVYWWRJDZBO-UHFFFAOYSA-N
InChI
InChI=1S/C12H10I.NO3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3)4/h1-10H;/q+1;-1
Names and Synonyms
- Iodonium, Diphenyl-, Nitrate (1:1) Synonym
- Iodonium, diphenyl-, nitrate (1:1) Synonym
- Iodonium, diphenyl-, nitrate Synonym
- Diphenyliodonium nitrate Synonym
- NSC 90597 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 343.12 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)[O-].[I+](C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10I.NO3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3)4/h1-10H;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=CQZCVYWWRJDZBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Iodonium, diphenyl-, nitrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.2 Ų | RDKit |
| LogP | -0.4240999999999999 | RDKit |
| -0.4241 | RDKit | |
| Molar Refractivity | 60.63940000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 342.97054118 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 343.12 g/mol. Edit any field — others recompute live.
