Back to Search
3-Phenoxytoluene
CAS: 3586-14-9 | C13H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3586-14-9
Molecular Formula:
C13H12O
Molecular Mass:
184.24 g/mol
Names and Synonyms:
3-Phenoxytoluene
Benzene, 1-methyl-3-phenoxy-
Ether, phenyl m-tolyl
1-Methyl-3-phenoxybenzene
Phenyl m-tolyl ether
m-Phenoxytoluene
m-Methylphenyl phenyl ether
3-Methylphenyl phenyl ether
3-Phenoxytoluene
3-Methyldiphenyl ether
Identifiers:
SMILES:
Cc1cccc(Oc2ccccc2)c1
InChI:
InChI=1S/C13H12O/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10H,1H3
Key Properties
Boiling Point
272 °C
CAS Common Chemistry
Melting Point
151 °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 | 184.24 g/mol | CAS Common Chemistry |
| 184.23800000000003 g/mol | RDKit | |
| 184.088815004 g/mol | RDKit | |
| Boiling Point | 272 °C | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC=CC1)C2=CC=CC(=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UDONPJKEOAWFGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151 °C | CAS Common Chemistry |
| Name | 3-Phenoxytoluene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.787320000000002 | RDKit |
| Molar Refractivity | 57.695000000000036 | RDKit |
