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Molecule
N-(2-Chlorophenyl)Acetamide
CAS: 533-17-5 · C8H8ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 533-17-5
- Molecular Formula
- C8H8ClNO
- Molecular Mass
- 169.61 g/mol
Identifiers
CAS Registry Number
533-17-5
SMILES
CC(O)=Nc1ccccc1Cl
InChI Key
KNVQTRVKSOEHPU-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)
Names and Synonyms
- N-(2-Chlorophenyl)Acetamide Synonym
- Acetamide, N-(2-chlorophenyl)- Synonym
- Acetanilide, 2′-chloro- Synonym
- Acetanilide, o-chloro- Synonym
- N-(2-Chlorophenyl)acetamide Synonym
- o-Chloroacetanilide Synonym
- 2′-Chloroacetanilide Synonym
- NSC 40562 Synonym
- NSC 8455 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.61 g/mol | CAS Common Chemistry |
| 169.61099999999996 g/mol | RDKit | |
| 169.611 g/mol | RDKit | |
| 169.608 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C=CC=CC1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KNVQTRVKSOEHPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | N-(2-Chlorophenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.9479000000000015 | RDKit |
| 2.9479 | RDKit | |
| Molar Refractivity | 46.84980000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 169.029441556 g/mol | RDKit |
| Boiling Point | 279.5-280 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 169.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8ClNO.
