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Molecule
N-(4-Chlorophenyl)Acetamide
CAS: 539-03-7 · C8H8ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 539-03-7
- Molecular Formula
- C8H8ClNO
- Molecular Mass
- 169.61 g/mol
Identifiers
CAS Registry Number
539-03-7
SMILES
CC(O)=Nc1ccc(Cl)cc1
InChI Key
GGUOCFNAWIODMF-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)
Names and Synonyms
- N-(4-Chlorophenyl)Acetamide Synonym
- Acetamide, N-(4-chlorophenyl)- Synonym
- Acetanilide, 4′-chloro- Synonym
- N-(4-Chlorophenyl)acetamide Synonym
- p-Chloroacetanilide Synonym
- 4′-Chloroacetanilide Synonym
- N-Acetyl-p-chloroaniline Synonym
- N-(p-Chlorophenyl)acetamide Synonym
- N-Acetyl-4-chloroaniline Synonym
- NSC 40563 Synonym
- NSC 444 Synonym
- N-(4-Chlorophenyl)ethaneamide 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 | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.385 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Boiling Point | 333 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=CC=C(Cl)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GGUOCFNAWIODMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-179 °C | CAS Common Chemistry |
| Name | N-(4-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 |
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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Quick conversion
MW = 169.61 g/mol; density = 1.390 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8ClNO.
