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Molecule
2-Iodophenol
CAS: 533-58-4 · C6H5IO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 533-58-4
- Molecular Formula
- C6H5IO
- Molecular Mass
- 220.01 g/mol
Identifiers
CAS Registry Number
533-58-4
SMILES
Oc1ccccc1I
InChI Key
KQDJTBPASNJQFQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H
Names and Synonyms
- 2-Iodophenol Synonym
- Phenol, 2-iodo- Synonym
- Phenol, o-iodo- Synonym
- 2-Iodophenol Synonym
- o-Iodophenol Synonym
- NSC 9245 Synonym
- 2-Hydroxyiodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.01 g/mol | CAS Common Chemistry |
| 220.009 g/mol | RDKit | |
| Density | 1.88 g/cm³ | CAS Common Chemistry |
| 1.8757 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Iodophenol | CAS Common Chemistry |
| Boiling Point | 186-187 °C | CAS Common Chemistry |
| Canonical SMILES | IC=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=KQDJTBPASNJQFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C | CAS Common Chemistry |
| Name | 2-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
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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; density = 1.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5IO.
