Back to Search
3-Iodophenol
CAS: 626-02-8 | C6H5IO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
626-02-8
Molecular Formula:
C6H5IO
Molecular Mass:
220.01 g/mol
Names and Synonyms:
3-Iodophenol
Phenol, 3-iodo-
Phenol, m-iodo-
3-Iodophenol
m-Hydroxyiodobenzene
m-Iodophenol
m-Iodophenol
Identifiers:
SMILES:
Oc1cccc(I)c1
InChI:
InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H
Key Properties
Boiling Point
186 °C
CAS Common Chemistry
Melting Point
118 °C
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 | 220.01 g/mol | CAS Common Chemistry |
| 220.00900000000001 g/mol | RDKit | |
| 219.93851278 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Iodophenol | CAS Common Chemistry |
| Boiling Point | 186 °C | CAS Common Chemistry |
| Canonical SMILES | IC1=CC=CC(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=FXTKWBZFNQHAAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C | CAS Common Chemistry |
| Name | 3-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 |
| Molar Refractivity | 40.82380000000001 | RDKit |
