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Molecule
2-Iodosylbenzoic Acid
CAS: 304-91-6 · C7H5IO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 304-91-6
- Molecular Formula
- C7H5IO3
- Molecular Mass
- 264.02 g/mol
Identifiers
CAS Registry Number
304-91-6
SMILES
O=Ic1ccccc1C(=O)O
InChI Key
IFPHDUVGLXEIOQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H5IO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10)
Names and Synonyms
- 2-Iodosylbenzoic Acid Synonym
- Benzoic acid, 2-iodosyl- Synonym
- Benzoic acid, o-iodoso- Synonym
- 2-Iodosylbenzoic acid Synonym
- o-Iodosobenzoic acid Synonym
- 3H-1,2-Benziodoxol-1-ium, 3-oxo-, hydroxide Synonym
- o-Iodosylbenzoic acid Synonym
- 2-Iodosobenzoic acid Synonym
- NSC 34548 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=IC=1C=CC=CC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5IO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=IFPHDUVGLXEIOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242 °C (decomp) | CAS Common Chemistry |
| Name | 2-Iodosylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 1.8706 | RDKit |
| Molar Refractivity | 46.80480000000001 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
8
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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 = 264.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5IO3.
