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Molecule
4-Hydroxy-4′-Iodobiphenyl
CAS: 29558-78-9 · C12H9IO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29558-78-9
- Molecular Formula
- C12H9IO
- Molecular Mass
- 296.11 g/mol
Identifiers
CAS Registry Number
29558-78-9
SMILES
Oc1ccc(-c2ccc(I)cc2)cc1
InChI Key
WJXIAMCDWSUSEI-UHFFFAOYSA-N
InChI
InChI=1S/C12H9IO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H
Names and Synonyms
- 4-Hydroxy-4′-Iodobiphenyl Synonym
- [1,1′-Biphenyl]-4-ol, 4′-iodo- Synonym
- 4-Biphenylol, 4′-iodo- Synonym
- 4′-Iodo[1,1′-biphenyl]-4-ol Synonym
- 4′-Iodo-4-biphenylol Synonym
- 4-Hydroxy-4′-iodobiphenyl Synonym
- 4′-Iodo-1,1′-biphenyl-4-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.11 g/mol | CAS Common Chemistry |
| 296.10699999999997 g/mol | RDKit | |
| 296.107 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 |
| 3.6638 | RDKit | |
| Molar Refractivity | 66.25980000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 295.969812908 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
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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 = 296.11 g/mol. Edit any field — others recompute live.
