Back to Search
2-Chloro-5-Nitrobenzanilide
CAS: 22978-25-2 | C13H9ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22978-25-2
Molecular Formula:
C13H9ClN2O3
Molecular Mass:
276.68 g/mol
Names and Synonyms:
2-Chloro-5-Nitrobenzanilide
Benzamide, 2-chloro-5-nitro-N-phenyl-
Benzanilide, 2-chloro-5-nitro-
2-Chloro-5-nitro-N-phenylbenzamide
2-Chloro-5-nitrobenzanilide
GW 9662
GW 9622
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Cl)c(C(O)=Nc2ccccc2)c1
InChI:
InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)
Key Properties
Melting Point
158 °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 | 276.68 g/mol | CAS Common Chemistry |
| 276.679 g/mol | RDKit | |
| 276.030169828 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1)C2=CC(=CC=C2Cl)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17) | CAS Common Chemistry |
| InChI Key | InChIKey=DNTSIBUQMRRYIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-nitrobenzanilide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.73 Ų | RDKit |
| LogP | 3.884500000000002 | RDKit |
| Molar Refractivity | 73.37420000000003 | RDKit |
