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Molecule
3-Hydroxy-2,4,6-Triiodobenzoic Acid
CAS: 53279-72-4 · C7H3I3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53279-72-4
- Molecular Formula
- C7H3I3O3
- Molecular Mass
- 515.81 g/mol
Identifiers
CAS Registry Number
53279-72-4
SMILES
O=C(O)c1c(I)cc(I)c(O)c1I
InChI Key
GIAVHGFPMPSIFI-UHFFFAOYSA-N
InChI
InChI=1S/C7H3I3O3/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1,11H,(H,12,13)
Names and Synonyms
- 3-Hydroxy-2,4,6-Triiodobenzoic Acid Synonym
- Benzoic acid, 3-hydroxy-2,4,6-triiodo- Synonym
- 3-Hydroxy-2,4,6-triiodobenzoic acid Synonym
- 2,4,6-Triiodo-3-hydroxybenzoic acid Synonym
- NSC 82352 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 515.81 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C(I)=CC(I)=C(O)C1I | CAS Common Chemistry |
| InChI | InChI=1S/C7H3I3O3/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1,11H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=GIAVHGFPMPSIFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206-208 °C | CAS Common Chemistry |
| Name | 3-Hydroxy-2,4,6-triiodobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 2.9042 | RDKit |
| Molar Refractivity | 73.2171 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 515.7216379559999 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 = 515.81 g/mol. Edit any field — others recompute live.
