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4-Hydroxy-4′-Iodobiphenyl
CAS: 29558-78-9 | C12H9IO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29558-78-9
Molecular Formula:
C12H9IO
Molecular Mass:
296.11 g/mol
Names and Synonyms:
4-Hydroxy-4′-Iodobiphenyl
[1,1′-Biphenyl]-4-ol, 4′-iodo-
4-Biphenylol, 4′-iodo-
4′-Iodo[1,1′-biphenyl]-4-ol
4′-Iodo-4-biphenylol
4-Hydroxy-4′-iodobiphenyl
4′-Iodo-1,1′-biphenyl-4-ol
Identifiers:
SMILES:
Oc1ccc(-c2ccc(I)cc2)cc1
InChI:
InChI=1S/C12H9IO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H
Key Properties
Melting Point
194 °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 | 296.11 g/mol | CAS Common Chemistry |
| 296.10699999999997 g/mol | RDKit | |
| 295.969812908 g/mol | RDKit | |
| Canonical SMILES | IC=1C=CC(=CC1)C2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9IO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H | CAS Common Chemistry |
| InChI Key | InChIKey=WJXIAMCDWSUSEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194 °C | CAS Common Chemistry |
| Name | 4-Hydroxy-4′-iodobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.663800000000002 | RDKit |
| Molar Refractivity | 66.25980000000003 | RDKit |
