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N-(4-Nitrophenyl)Benzamide
CAS: 3393-96-2 | C13H10N2O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3393-96-2
Molecular Formula:
C13H10N2O3
Molecular Mass:
242.23 g/mol
Names and Synonyms:
N-(4-Nitrophenyl)Benzamide
Benzamide, N-(4-nitrophenyl)-
Benzanilide, 4′-nitro-
N-(4-Nitrophenyl)benzamide
4′-Nitrobenzanilide
p-Nitro-N-benzoylaniline
p′-Nitrobenzanilide
N-(p-Nitrophenyl)benzamide
N-Benzoyl-p-nitroaniline
N-Benzoyl-4-nitroaniline
NSC 82120
Identifiers:
SMILES:
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:
InChI=1S/C13H10N2O3/c16-13(10-4-2-1-3-5-10)14-11-6-8-12(9-7-11)15(17)18/h1-9H,(H,14,16)
Key Properties
Melting Point
197-198 °C
CAS Common Chemistry
Density
1.43 g/cm³
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 | 242.23 g/mol | CAS Common Chemistry |
| 242.234 g/mol | RDKit | |
| 242.06914218 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.43 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)N(=O)=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10N2O3/c16-13(10-4-2-1-3-5-10)14-11-6-8-12(9-7-11)15(17)18/h1-9H,(H,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=GMGQGZYFQSCZCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197-198 °C | CAS Common Chemistry |
| Name | N-(4-Nitrophenyl)benzamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.24 Ų | RDKit |
| LogP | 2.847100000000001 | RDKit |
| Molar Refractivity | 67.49160000000002 | RDKit |
