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N-(4-Chlorophenyl)Acetamide
CAS: 539-03-7 | C8H8ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
539-03-7
Molecular Formula:
C8H8ClNO
Molecular Mass:
169.61 g/mol
Names and Synonyms:
N-(4-Chlorophenyl)Acetamide
Acetamide, N-(4-chlorophenyl)-
Acetanilide, 4′-chloro-
N-(4-Chlorophenyl)acetamide
p-Chloroacetanilide
4′-Chloroacetanilide
N-Acetyl-p-chloroaniline
N-(p-Chlorophenyl)acetamide
N-Acetyl-4-chloroaniline
NSC 40563
NSC 444
N-(4-Chlorophenyl)ethaneamide
Identifiers:
SMILES:
CC(O)=Nc1ccc(Cl)cc1
InChI:
InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)
Key Properties
Boiling Point
333 °C
CAS Common Chemistry
Melting Point
178-179 °C
CAS Common Chemistry
Density
1.39 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.61 g/mol | CAS Common Chemistry |
| 169.611 g/mol | RDKit | |
| 169.029441556 g/mol | RDKit | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.385 g/cm3 @ Temp: 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 |
| Molar Refractivity | 46.84980000000002 | RDKit |
