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2-Phenoxy-1-Phenylethanone
CAS: 721-04-0 | C14H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
721-04-0
Molecular Formula:
C14H12O2
Molecular Mass:
212.25 g/mol
Names and Synonyms:
2-Phenoxy-1-Phenylethanone
Ethanone, 2-phenoxy-1-phenyl-
Acetophenone, 2-phenoxy-
2-Phenoxy-1-phenylethanone
α-Phenoxyacetophenone
ω-Phenoxyacetophenone
2-Phenoxyacetophenone
Phenyl phenacyl ether
NSC 7586
2-Phenoxy-1-phenyl-1-ethanone
Identifiers:
SMILES:
O=C(COc1ccccc1)c1ccccc1
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
Key Properties
Boiling Point
187 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
74 °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 |
| 212.248 g/mol | RDKit | |
| 212.083729624 g/mol | RDKit | |
| Boiling Point | 187 °C @ Press: 8 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 62.709500000000034 | RDKit |
