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2-Chloro-N-Methyl-N-(4-Nitrophenyl)Acetamide
CAS: 2653-16-9 | C9H9ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2653-16-9
Molecular Formula:
C9H9ClN2O3
Molecular Mass:
228.64 g/mol
Names and Synonyms:
2-Chloro-N-Methyl-N-(4-Nitrophenyl)Acetamide
Acetamide, 2-chloro-N-methyl-N-(4-nitrophenyl)-
Acetanilide, 2-chloro-N-methyl-4′-nitro-
2-Chloro-N-methyl-N-(4-nitrophenyl)acetamide
α-Chloro-N-methyl-p-nitroacetanilide
Identifiers:
SMILES:
CN(C(=O)CCl)c1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C9H9ClN2O3/c1-11(9(13)6-10)7-2-4-8(5-3-7)12(14)15/h2-5H,6H2,1H3
Key Properties
Melting Point
109.5-110 °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 | 228.64 g/mol | CAS Common Chemistry |
| 228.63500000000002 g/mol | RDKit | |
| 228.030169828 g/mol | RDKit | |
| Canonical SMILES | O=C(N(C1=CC=C(C=C1)N(=O)=O)C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClN2O3/c1-11(9(13)6-10)7-2-4-8(5-3-7)12(14)15/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JAWLWNKATJAODJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109.5-110 °C | CAS Common Chemistry |
| Name | 2-Chloro-N-methyl-N-(4-nitrophenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.45 Ų | RDKit |
| LogP | 1.7963999999999998 | RDKit |
| Molar Refractivity | 57.22640000000002 | RDKit |
