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Β-Oxo-N-Phenylbenzenepropanamide
CAS: 959-66-0 | C15H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
959-66-0
Molecular Formula:
C15H13NO2
Molecular Mass:
239.27 g/mol
Names and Synonyms:
Β-Oxo-N-Phenylbenzenepropanamide
Benzenepropanamide, β-oxo-N-phenyl-
Acetanilide, 2-benzoyl-
β-Oxo-N-phenylbenzenepropanamide
2-Benzoylacetanilide
N-Phenylbenzoylacetamide
NSC 210265
3-Oxo-N,3-diphenylpropanamide
Identifiers:
SMILES:
O=C(CC(O)=Nc1ccccc1)c1ccccc1
InChI:
InChI=1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-15(18)16-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)
Key Properties
Melting Point
108-110 °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 | 239.27 g/mol | CAS Common Chemistry |
| 239.27400000000003 g/mol | RDKit | |
| 239.094628656 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1)CC(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-15(18)16-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=XRZDIHADHZSFBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-110 °C | CAS Common Chemistry |
| Name | β-Oxo-N-phenylbenzenepropanamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 3.547600000000002 | RDKit |
| Molar Refractivity | 71.55530000000003 | RDKit |
