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Molecule
Iodosobenzene
CAS: 536-80-1 · C6H5IO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 536-80-1
- Molecular Formula
- C6H5IO
- Molecular Mass
- 220.01 g/mol
Identifiers
CAS Registry Number
536-80-1
SMILES
O=Ic1ccccc1
InChI Key
JYJVVHFRSFVEJM-UHFFFAOYSA-N
InChI
InChI=1S/C6H5IO/c8-7-6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Iodosobenzene Synonym
- Benzene, iodosyl- Synonym
- Benzene, iodoso- Synonym
- Iodosylbenzene Synonym
- Iodosobenzene Synonym
- NSC 406477 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.01 g/mol | CAS Common Chemistry |
| 220.00900000000001 g/mol | RDKit | |
| 220.009 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Iodosobenzene | CAS Common Chemistry |
| Canonical SMILES | O=IC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5IO/c8-7-6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=JYJVVHFRSFVEJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C (decomp) | CAS Common Chemistry |
| Name | Iodosylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1723999999999997 | RDKit |
| 2.1724 | RDKit | |
| Molar Refractivity | 39.845500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 219.93851278 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 220.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5IO.
