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Molecule
2,4,6-Triiodophenol
CAS: 609-23-4 · C6H3I3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 609-23-4
- Molecular Formula
- C6H3I3O
- Molecular Mass
- 471.80 g/mol
Identifiers
CAS Registry Number
609-23-4
SMILES
Oc1c(I)cc(I)cc1I
InChI Key
VAPDZNUFNKUROY-UHFFFAOYSA-N
InChI
InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
Names and Synonyms
- 2,4,6-Triiodophenol Synonym
- Phenol, 2,4,6-triiodo- Synonym
- 2,4,6-Triiodophenol Synonym
- NSC 2594 Synonym
- AM 24 Synonym
- Bobel 24 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 471.80 g/mol | CAS Common Chemistry |
| 471.801 g/mol | RDKit | |
| Canonical SMILES | IC=1C=C(I)C(O)=C(I)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H | CAS Common Chemistry |
| InChI Key | InChIKey=VAPDZNUFNKUROY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159.8 °C | CAS Common Chemistry |
| Name | 2,4,6-Triiodophenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.2060000000000004 | RDKit |
| 3.206 | RDKit | |
| Molar Refractivity | 66.2578 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 471.73180871600005 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 = 471.80 g/mol. Edit any field — others recompute live.
