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Molecule
2-Chloro-N-Methyl-N-(4-Nitrophenyl)Acetamide
CAS: 2653-16-9 · C9H9ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2653-16-9
- Molecular Formula
- C9H9ClN2O3
- Molecular Mass
- 228.64 g/mol
Identifiers
CAS Registry Number
2653-16-9
SMILES
CN(C(=O)CCl)c1ccc([N+](=O)[O-])cc1
InChI Key
JAWLWNKATJAODJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClN2O3/c1-11(9(13)6-10)7-2-4-8(5-3-7)12(14)15/h2-5H,6H2,1H3
Names and Synonyms
- 2-Chloro-N-Methyl-N-(4-Nitrophenyl)Acetamide Synonym
- Acetamide, 2-chloro-N-methyl-N-(4-nitrophenyl)- Synonym
- Acetanilide, 2-chloro-N-methyl-4′-nitro- Synonym
- 2-Chloro-N-methyl-N-(4-nitrophenyl)acetamide Synonym
- α-Chloro-N-methyl-p-nitroacetanilide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.64 g/mol | CAS Common Chemistry |
| 228.63500000000002 g/mol | RDKit | |
| 228.635 g/mol | RDKit | |
| 228.632 g/mol | chempirical lib | |
| 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 |
| 58.38 Ų | chempirical lib | |
| LogP | 1.7963999999999998 | RDKit |
| 1.7964 | RDKit | |
| Molar Refractivity | 57.22640000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 228.030169828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 228.64 g/mol. Edit any field — others recompute live.
