Back to Search
2-Phenylacetophenone
CAS: 451-40-1 | C14H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
451-40-1
Molecular Formula:
C14H12O
Molecular Mass:
196.25 g/mol
Names and Synonyms:
2-Phenylacetophenone
Ethanone, 1,2-diphenyl-
Acetophenone, 2-phenyl-
1,2-Diphenylethanone
Benzoin, deoxy-
Deoxybenzoin
Desoxybenzoin
Phenyl benzyl ketone
Benzyl phenyl ketone
2-Phenylacetophenone
1,2-Diphenylethan-1-one
α-Phenylacetophenone
Phenylmethyl phenyl ketone
NSC 131456
NSC 249236
NSC 6097
Identifiers:
SMILES:
O=C(Cc1ccccc1)c1ccccc1
InChI:
InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2
Key Properties
Boiling Point
320 °C
CAS Common Chemistry
Melting Point
60 °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 | 196.25 g/mol | CAS Common Chemistry |
| 196.249 g/mol | RDKit | |
| 196.088815004 g/mol | RDKit | |
| Boiling Point | 320 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OTKCEEWUXHVZQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | 2-Phenylacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.112000000000002 | RDKit |
| Molar Refractivity | 60.91850000000004 | RDKit |
