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Molecule
1-(4-Phenoxyphenyl)Ethanone
CAS: 5031-78-7 · C14H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5031-78-7
- Molecular Formula
- C14H12O2
- Molecular Mass
- 212.25 g/mol
Identifiers
CAS Registry Number
5031-78-7
SMILES
CC(=O)c1ccc(Oc2ccccc2)cc1
InChI Key
DJNIFZYQFLFGDT-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O2/c1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-10H,1H3
Names and Synonyms
- 1-(4-Phenoxyphenyl)Ethanone Synonym
- Ethanone, 1-(4-phenoxyphenyl)- Synonym
- Acetophenone, 4′-phenoxy- Synonym
- 1-(4-Phenoxyphenyl)ethanone Synonym
- 4-Acetyldiphenyl ether Synonym
- 4-Acetylphenyl phenyl ether Synonym
- 4′-Phenoxyacetophenone Synonym
- p-Phenoxyacetophenone Synonym
- 4-Acetyldiphenyl oxide Synonym
- 1,2-(4-Acetylphenoxy)benzene Synonym
- NSC 39658 Synonym
- 1-(4-Phenoxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.25 g/mol | CAS Common Chemistry |
| 212.24800000000002 g/mol | RDKit | |
| 212.248 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC=2C=CC=CC2)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O2/c1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DJNIFZYQFLFGDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49 °C | CAS Common Chemistry |
| Name | 1-(4-Phenoxyphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.6815000000000024 | RDKit |
| 3.6815 | RDKit | |
| Molar Refractivity | 62.962500000000034 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 | 190-195 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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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 = 212.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O2.
