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2,4,5-Triiodo-1H-Imidazole
CAS: 1746-25-4 | C3HI3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1746-25-4
Molecular Formula:
C3HI3N2
Molecular Mass:
445.77 g/mol
Names and Synonyms:
2,4,5-Triiodo-1H-Imidazole
1H-Imidazole, 2,4,5-triiodo-
Imidazole, 2,4,5-triiodo-
2,4,5-Triiodo-1H-imidazole
2,4,5-Triiodoimidazole
RGW 809
NSC 222411
Identifiers:
SMILES:
Ic1nc(I)c(I)[nH]1
InChI:
InChI=1S/C3HI3N2/c4-1-2(5)8-3(6)7-1/h(H,7,8)
Key Properties
Melting Point
191-192 °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 | 445.77 g/mol | CAS Common Chemistry |
| 445.767 g/mol | RDKit | |
| 445.727392032 g/mol | RDKit | |
| Canonical SMILES | IC1=NC(I)=C(I)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C3HI3N2/c4-1-2(5)8-3(6)7-1/h(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=HIDCNJIBRZBEPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191-192 °C | CAS Common Chemistry |
| Name | 2,4,5-Triiodo-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.2235 | RDKit |
| Molar Refractivity | 56.738699999999994 | RDKit |
