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N-(2-Chlorophenyl)Acetamide
CAS: 533-17-5 | C8H8ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
533-17-5
Molecular Formula:
C8H8ClNO
Molecular Mass:
169.61 g/mol
Names and Synonyms:
N-(2-Chlorophenyl)Acetamide
Acetamide, N-(2-chlorophenyl)-
Acetanilide, 2′-chloro-
Acetanilide, o-chloro-
N-(2-Chlorophenyl)acetamide
o-Chloroacetanilide
2′-Chloroacetanilide
NSC 40562
NSC 8455
Identifiers:
SMILES:
CC(O)=Nc1ccccc1Cl
InChI:
InChI=1S/C8H8ClNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)
Key Properties
Boiling Point
279.5-280 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
88 °C
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 |
| 169.61099999999996 g/mol | RDKit | |
| 169.029441556 g/mol | RDKit | |
| Boiling Point | 279.5-280 °C @ Press: 760 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 46.84980000000002 | RDKit |
