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2-Iodosylbenzoic Acid
CAS: 304-91-6 | C7H5IO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
304-91-6
Molecular Formula:
C7H5IO3
Molecular Mass:
264.02 g/mol
Names and Synonyms:
2-Iodosylbenzoic Acid
Benzoic acid, 2-iodosyl-
Benzoic acid, o-iodoso-
2-Iodosylbenzoic acid
o-Iodosobenzoic acid
3H-1,2-Benziodoxol-1-ium, 3-oxo-, hydroxide
o-Iodosylbenzoic acid
2-Iodosobenzoic acid
NSC 34548
Identifiers:
SMILES:
O=Ic1ccccc1C(=O)O
InChI:
InChI=1S/C7H5IO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10)
Key Properties
Melting Point
242 °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 | 264.02 g/mol | CAS Common Chemistry |
| 264.018 g/mol | RDKit | |
| 263.92834202 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 |
| LogP | 1.8706 | RDKit |
| Molar Refractivity | 46.80480000000001 | RDKit |
