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3-Phenoxyphenol
CAS: 713-68-8 | C12H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
713-68-8
Molecular Formula:
C12H10O2
Molecular Mass:
186.21 g/mol
Names and Synonyms:
3-Phenoxyphenol
Phenol, 3-phenoxy-
Phenol, m-phenoxy-
3-Phenoxyphenol
m-Phenoxyphenol
3-Hydroxydiphenyl ether
NSC 57079
Identifiers:
SMILES:
Oc1cccc(Oc2ccccc2)c1
InChI:
InChI=1S/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H
Key Properties
Boiling Point
143-146 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
105 °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 | 186.21 g/mol | CAS Common Chemistry |
| 186.06807956 g/mol | RDKit | |
| Boiling Point | 143-146 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=CC(OC=2C=CC=CC2)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H | CAS Common Chemistry |
| InChI Key | InChIKey=HBUCPZGYBSEEHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | 3-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 |
| Molar Refractivity | 54.622800000000026 | RDKit |
