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N-(4-Chloro-2-Methylphenyl)-3-Oxobutanamide
CAS: 20139-55-3 | C11H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20139-55-3
Molecular Formula:
C11H12ClNO2
Molecular Mass:
225.68 g/mol
Names and Synonyms:
N-(4-Chloro-2-Methylphenyl)-3-Oxobutanamide
Butanamide, N-(4-chloro-2-methylphenyl)-3-oxo-
o-Acetoacetotoluidide, 4′-chloro-
N-(4-Chloro-2-methylphenyl)-3-oxobutanamide
NSC 87579
Identifiers:
SMILES:
CC(=O)CC(=O)Nc1ccc(Cl)cc1C
InChI:
InChI=1S/C11H12ClNO2/c1-7-5-9(12)3-4-10(7)13-11(15)6-8(2)14/h3-5H,6H2,1-2H3,(H,13,15)
Key Properties
Melting Point
102 °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 | 225.68 g/mol | CAS Common Chemistry |
| 225.67499999999998 g/mol | RDKit | |
| 225.055656304 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(Cl)C=C1C)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12ClNO2/c1-7-5-9(12)3-4-10(7)13-11(15)6-8(2)14/h3-5H,6H2,1-2H3,(H,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=ODFRAIZRJMUPCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | N-(4-Chloro-2-methylphenyl)-3-oxobutanamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 2.566020000000001 | RDKit |
| Molar Refractivity | 60.11670000000002 | RDKit |
