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Molecule
4-Phenoxyphenol
CAS: 831-82-3 · C12H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 831-82-3
- Molecular Formula
- C12H10O2
- Molecular Mass
- 186.21 g/mol
Identifiers
CAS Registry Number
831-82-3
SMILES
Oc1ccc(Oc2ccccc2)cc1
InChI Key
ZSBDGXGICLIJGD-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H
Names and Synonyms
- 4-Phenoxyphenol Synonym
- Phenol, 4-phenoxy- Synonym
- Phenol, p-phenoxy- Synonym
- 4-Phenoxyphenol Synonym
- p-Phenoxyphenol Synonym
- p-Hydroxydiphenyl ether Synonym
- 4-Hydroxydiphenyl ether Synonym
- Hydroquinone monophenyl ether Synonym
- NSC 25027 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | OC1=CC=C(OC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| Molecular Mass | 186.21 g/mol | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H | CAS Common Chemistry |
| InChI Key | InChIKey=ZSBDGXGICLIJGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84 °C | CAS Common Chemistry |
| Name | 4-Phenoxyphenol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 3.1845000000000017 | RDKit |
| 3.1845 | RDKit | |
| Molar Refractivity | 54.62280000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 186.06807956 g/mol | RDKit |
| Boiling Point | 177-180 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 186.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O2.
