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Molecule
4-Iodophenol
CAS: 540-38-5 · C6H5IO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 540-38-5
- Molecular Formula
- C6H5IO
- Molecular Mass
- 220.01 g/mol
Identifiers
CAS Registry Number
540-38-5
SMILES
Oc1ccc(I)cc1
InChI Key
VSMDINRNYYEDRN-UHFFFAOYSA-N
InChI
InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H
Names and Synonyms
- 4-Iodophenol Systematic Name
- Phenol, 4-iodo- Synonym
- Phenol, p-iodo- Synonym
- 4-Iodophenol Synonym
- p-Iodophenol Synonym
- 4-Hydroxyiodobenzene Synonym
- 4-Hydroxyphenyl iodide Synonym
- p-Hydroxyiodobenzene Synonym
- NSC 91464 Synonym
- 1-Iodo-4-hydroxybenzene 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/4-Iodophenol | CAS Common Chemistry |
| Canonical SMILES | IC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=VSMDINRNYYEDRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93.5 °C | CAS Common Chemistry |
| Name | 4-Iodophenol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.9968 | RDKit |
| 1.91 | chempirical lib | |
| Molar Refractivity | 40.82380000000001 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
8
7
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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 = 220.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5IO.
