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N-(3-Chloro-2-Methylphenyl)Acetamide
CAS: 7463-35-6 | C9H10ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7463-35-6
Molecular Formula:
C9H10ClNO
Molecular Mass:
183.64 g/mol
Names and Synonyms:
N-(3-Chloro-2-Methylphenyl)Acetamide
Acetamide, N-(3-chloro-2-methylphenyl)-
o-Acetotoluidide, 3′-chloro-
N-(3-Chloro-2-methylphenyl)acetamide
3′-Chloro-2′-methylacetanilide
2-Methyl-3-chloroacetanilide
NSC 404347
N-Acetyl-3-chloro-2-methylaniline
3-Chloro-2-methyl-N-acetylaniline
Identifiers:
SMILES:
CC(O)=Nc1cccc(Cl)c1C
InChI:
InChI=1S/C9H10ClNO/c1-6-8(10)4-3-5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)
Key Properties
Melting Point
156 °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 | 183.64 g/mol | CAS Common Chemistry |
| 183.63799999999998 g/mol | RDKit | |
| 183.04509162 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=C(Cl)C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClNO/c1-6-8(10)4-3-5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NALGTKRTIJHBBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | N-(3-Chloro-2-methylphenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.2563200000000014 | RDKit |
| Molar Refractivity | 51.586800000000025 | RDKit |
