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Molecule
2-Phenoxy-1-Phenylethanone
CAS: 721-04-0 · C14H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 721-04-0
- Molecular Formula
- C14H12O2
- Molecular Mass
- 212.25 g/mol
Identifiers
CAS Registry Number
721-04-0
SMILES
O=C(COc1ccccc1)c1ccccc1
InChI Key
KRSXGTAVHIDVPM-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O2/c15-14(12-7-3-1-4-8-12)11-16-13-9-5-2-6-10-13/h1-10H,11H2
Names and Synonyms
- 2-Phenoxy-1-Phenylethanone Synonym
- Ethanone, 2-phenoxy-1-phenyl- Synonym
- Acetophenone, 2-phenoxy- Synonym
- 2-Phenoxy-1-phenylethanone Synonym
- α-Phenoxyacetophenone Synonym
- ω-Phenoxyacetophenone Synonym
- 2-Phenoxyacetophenone Synonym
- Phenyl phenacyl ether Synonym
- NSC 7586 Synonym
- 2-Phenoxy-1-phenyl-1-ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.25 g/mol | CAS Common Chemistry |
| 212.248 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)COC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O2/c15-14(12-7-3-1-4-8-12)11-16-13-9-5-2-6-10-13/h1-10H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KRSXGTAVHIDVPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74 °C | CAS Common Chemistry |
| Name | 2-Phenoxy-1-phenylethanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.9483000000000015 | RDKit |
| 2.9483 | RDKit | |
| Molar Refractivity | 62.709500000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 212.083729624 g/mol | RDKit |
| Boiling Point | 187 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 212.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O2.
