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2′-Benzoylacetanilide
CAS: 85-99-4 | C15H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-99-4
Molecular Formula:
C15H13NO2
Molecular Mass:
239.27 g/mol
Names and Synonyms:
2′-Benzoylacetanilide
Acetamide, N-(2-benzoylphenyl)-
Acetanilide, 2′-benzoyl-
N-(2-Benzoylphenyl)acetamide
2′-Benzoylacetanilide
2-Acetamidobenzophenone
2-Acetylaminobenzophenone
NSC 126369
N-(o-Benzoylphenyl)acetamide
Identifiers:
SMILES:
CC(O)=Nc1ccccc1C(=O)c1ccccc1
InChI:
InChI=1S/C15H13NO2/c1-11(17)16-14-10-6-5-9-13(14)15(18)12-7-3-2-4-8-12/h2-10H,1H3,(H,16,17)
Key Properties
Melting Point
71-73 °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 |
| 239.27399999999997 g/mol | RDKit | |
| 239.094628656 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C=2C=CC=CC2NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H13NO2/c1-11(17)16-14-10-6-5-9-13(14)15(18)12-7-3-2-4-8-12/h2-10H,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=MRXZRJQRQWTKIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-73 °C | CAS Common Chemistry |
| Name | 2′-Benzoylacetanilide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.660000000000004 Ų | RDKit |
| LogP | 3.525500000000002 | RDKit |
| Molar Refractivity | 71.71430000000004 | RDKit |
