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Molecule
5-Iodosalicylic Acid
CAS: 119-30-2 · C7H5IO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 119-30-2
- Molecular Formula
- C7H5IO3
- Molecular Mass
- 264.02 g/mol
Identifiers
CAS Registry Number
119-30-2
SMILES
O=C(O)c1cc(I)ccc1O
InChI Key
SWDNKOFGNPGRPI-UHFFFAOYSA-N
InChI
InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
Names and Synonyms
- 5-Iodosalicylic Acid Systematic Name
- Benzoic acid, 2-hydroxy-5-iodo- Synonym
- Salicylic acid, 5-iodo- Synonym
- 2-Hydroxy-5-iodobenzoic acid Synonym
- 5-Iodosalicylic acid Synonym
- 5-Iodo-2-hydroxybenzoic acid Synonym
- 6-Hydroxy-3-iodobenzoic acid Synonym
- NSC 2789 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.02 g/mol | CAS Common Chemistry |
| 264.018 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(I)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SWDNKOFGNPGRPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190 °C | CAS Common Chemistry |
| Name | 5-Iodosalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.695 | RDKit |
| Molar Refractivity | 47.78310000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 263.92834202 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 264.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5IO3.
