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Molecule
N-(3-Chlorophenyl)Acetamide
CAS: 588-07-8 · C8H8ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 588-07-8
- Molecular Formula
- C8H8ClNO
- Molecular Mass
- 169.61 g/mol
Identifiers
CAS Registry Number
588-07-8
SMILES
CC(O)=Nc1cccc(Cl)c1
InChI Key
MUUQHCOAOLLHIL-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)
Names and Synonyms
- N-(3-Chlorophenyl)Acetamide Common Name
- Acetamide, N-(3-chlorophenyl)- Synonym
- Acetanilide, 3′-chloro- Synonym
- N-(3-Chlorophenyl)acetamide Synonym
- 3-Chloroacetanilide Synonym
- m-Chloroacetanilide Synonym
- 3′-Chloroacetanilide Synonym
- NSC 39967 Synonym
- NSC 6116 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.61 g/mol | CAS Common Chemistry |
| 169.611 g/mol | RDKit | |
| 169.608 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C=CC=C(Cl)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=MUUQHCOAOLLHIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | N-(3-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 | 2.9479000000000006 | 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 | 331.8-332.4 °C @ 740 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
