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Molecule
3-Phenoxyphenol
CAS: 713-68-8 · C12H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 713-68-8
- Molecular Formula
- C12H10O2
- Molecular Mass
- 186.21 g/mol
Identifiers
CAS Registry Number
713-68-8
SMILES
Oc1cccc(Oc2ccccc2)c1
InChI Key
HBUCPZGYBSEEHF-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H
Names and Synonyms
- 3-Phenoxyphenol Systematic Name
- Phenol, 3-phenoxy- Synonym
- Phenol, m-phenoxy- Synonym
- 3-Phenoxyphenol Synonym
- m-Phenoxyphenol Synonym
- 3-Hydroxydiphenyl ether Synonym
- NSC 57079 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.21 g/mol | 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 |
| 3.1845 | RDKit | |
| Molar Refractivity | 54.622800000000026 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 | 143-146 °C @ 2 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.
