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Molecule
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
Identifiers
CAS Registry Number
3586-14-9
SMILES
Cc1cccc(Oc2ccccc2)c1
InChI Key
UDONPJKEOAWFGI-UHFFFAOYSA-N
InChI
InChI=1S/C13H12O/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10H,1H3
Names and Synonyms
- 3-Phenoxytoluene Systematic Name
- Benzene, 1-methyl-3-phenoxy- Synonym
- Ether, phenyl m-tolyl Synonym
- 1-Methyl-3-phenoxybenzene Synonym
- Phenyl m-tolyl ether Synonym
- m-Phenoxytoluene Synonym
- m-Methylphenyl phenyl ether Synonym
- 3-Methylphenyl phenyl ether Synonym
- 3-Phenoxytoluene Synonym
- 3-Methyldiphenyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.24 g/mol | CAS Common Chemistry |
| 184.23800000000003 g/mol | RDKit | |
| 184.238 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 |
| 3.7873 | RDKit | |
| Molar Refractivity | 57.695000000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 184.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 184.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12O.
