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1-(4-Phenoxyphenyl)Ethanone
CAS: 5031-78-7 | C14H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5031-78-7
Molecular Formula:
C14H12O2
Molecular Mass:
212.25 g/mol
Names and Synonyms:
1-(4-Phenoxyphenyl)Ethanone
Ethanone, 1-(4-phenoxyphenyl)-
Acetophenone, 4′-phenoxy-
1-(4-Phenoxyphenyl)ethanone
4-Acetyldiphenyl ether
4-Acetylphenyl phenyl ether
4′-Phenoxyacetophenone
p-Phenoxyacetophenone
4-Acetyldiphenyl oxide
1,2-(4-Acetylphenoxy)benzene
NSC 39658
1-(4-Phenoxyphenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(Oc2ccccc2)cc1
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
Key Properties
Boiling Point
190-195 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
49 °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 | 212.25 g/mol | CAS Common Chemistry |
| 212.24800000000002 g/mol | RDKit | |
| 212.083729624 g/mol | RDKit | |
| Boiling Point | 190-195 °C @ Press: 13 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 62.962500000000034 | RDKit |
