Back to Search
Molecule
2-Iodoxybenzoic Acid
CAS: 61717-82-6 · C7H5IO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61717-82-6
- Molecular Formula
- C7H5IO4
- Molecular Mass
- 280.02 g/mol
Identifiers
CAS Registry Number
61717-82-6
SMILES
O=C1OI(=O)(O)c2ccccc21
InChI Key
CQMJEZQEVXQEJB-UHFFFAOYSA-N
InChI
InChI=1S/C7H5IO4/c9-7-5-3-1-2-4-6(5)8(10,11)12-7/h1-4H,(H,10,11)
Names and Synonyms
- 2-Iodoxybenzoic Acid Synonym
- 1,2-Benziodoxol-3(1H)-one, 1-hydroxy-, 1-oxide Synonym
- 1-Hydroxy-1,2-benziodoxol-3(1H)-one 1-oxide Synonym
- IBX Synonym
- NSC 366248 Synonym
- 1-Hydroxy-1,3-dioxo-3H-benz[d][1,2]iodoxol Synonym
- 1-Hydroxy-3H-benz[d][1,2]iodoxol-1,3-dione Synonym
- SIBX Synonym
- 1-Hydroxyl-2-benziodoxol-3(1H)-one 1-oxide Synonym
- 1-Hydroxy-1,2-benziodoxole-3(1H)-one 1-oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.02 g/mol | CAS Common Chemistry |
| 280.01700000000005 g/mol | RDKit | |
| 280.017 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Iodoxybenzoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1OI(=O)(O)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5IO4/c9-7-5-3-1-2-4-6(5)8(10,11)12-7/h1-4H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=CQMJEZQEVXQEJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 232 °C (decomp) | CAS Common Chemistry |
| Name | 1-Hydroxy-1,2-benziodoxol-3(1H)-one 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 1.2365 | RDKit |
| 1.13 | chempirical lib | |
| Molar Refractivity | 47.47980000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 279.92325664000003 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
Convert
Quick conversion
MW = 280.02 g/mol. Edit any field — others recompute live.
