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Molecule
N-(4-Chloro-3-Nitrophenyl)Acetamide
CAS: 5540-60-3 · C8H7ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5540-60-3
- Molecular Formula
- C8H7ClN2O3
- Molecular Mass
- 214.61 g/mol
Identifiers
CAS Registry Number
5540-60-3
SMILES
CC(O)=Nc1ccc(Cl)c([N+](=O)[O-])c1
InChI Key
QUMQBQADXFETJW-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClN2O3/c1-5(12)10-6-2-3-7(9)8(4-6)11(13)14/h2-4H,1H3,(H,10,12)
Names and Synonyms
- N-(4-Chloro-3-Nitrophenyl)Acetamide Common Name
- Acetamide, N-(4-chloro-3-nitrophenyl)- Synonym
- Acetanilide, 4′-chloro-3′-nitro- Synonym
- N-(4-Chloro-3-nitrophenyl)acetamide Synonym
- 1-Acetylamino-4-chloro-3-nitrobenzene Synonym
- 4′-Chloro-3′-nitroacetanilide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.61 g/mol | CAS Common Chemistry |
| 214.60799999999998 g/mol | RDKit | |
| 214.608 g/mol | RDKit | |
| 214.605 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(Cl)C(=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClN2O3/c1-5(12)10-6-2-3-7(9)8(4-6)11(13)14/h2-4H,1H3,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QUMQBQADXFETJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147-148 °C | CAS Common Chemistry |
| Name | N-(4-Chloro-3-nitrophenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.73 Ų | RDKit |
| 70.89 Ų | chempirical lib | |
| LogP | 2.8561000000000014 | RDKit |
| 2.8561 | RDKit | |
| Molar Refractivity | 53.50420000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 214.014519764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 214.61 g/mol. Edit any field — others recompute live.
