Back to Search
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
Names and Synonyms:
2-Iodoxybenzoic Acid
1,2-Benziodoxol-3(1H)-one, 1-hydroxy-, 1-oxide
1-Hydroxy-1,2-benziodoxol-3(1H)-one 1-oxide
IBX
NSC 366248
1-Hydroxy-1,3-dioxo-3H-benz[d][1,2]iodoxol
1-Hydroxy-3H-benz[d][1,2]iodoxol-1,3-dione
SIBX
1-Hydroxyl-2-benziodoxol-3(1H)-one 1-oxide
1-Hydroxy-1,2-benziodoxole-3(1H)-one 1-oxide
Identifiers:
SMILES:
O=C1OI(=O)(O)c2ccccc21
InChI:
InChI=1S/C7H5IO4/c9-7-5-3-1-2-4-6(5)8(10,11)12-7/h1-4H,(H,10,11)
Key Properties
Melting Point
232 °C (decomp)
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 | 280.02 g/mol | CAS Common Chemistry |
| 280.01700000000005 g/mol | RDKit | |
| 279.92325664000003 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 |
| 2-Iodoxybenzoic acid | 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 |
| LogP | 1.2365 | RDKit |
| Molar Refractivity | 47.47980000000001 | RDKit |
