Back to Search
Molecule
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
Identifiers
CAS Registry Number
451-40-1
SMILES
O=C(Cc1ccccc1)c1ccccc1
InChI Key
OTKCEEWUXHVZQI-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2
Names and Synonyms
- 2-Phenylacetophenone Systematic Name
- Ethanone, 1,2-diphenyl- Synonym
- Acetophenone, 2-phenyl- Synonym
- 1,2-Diphenylethanone Synonym
- Benzoin, deoxy- Synonym
- Deoxybenzoin Synonym
- Desoxybenzoin Synonym
- Phenyl benzyl ketone Synonym
- Benzyl phenyl ketone Synonym
- 2-Phenylacetophenone Synonym
- 1,2-Diphenylethan-1-one Synonym
- α-Phenylacetophenone Synonym
- Phenylmethyl phenyl ketone Synonym
- NSC 131456 Synonym
- NSC 249236 Synonym
- NSC 6097 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.25 g/mol | CAS Common Chemistry |
| 196.249 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 |
| 3.112 | RDKit | |
| Molar Refractivity | 60.91850000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 196.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 196.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O.
