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N-(4-Chlorophenyl)-3-Oxobutanamide
CAS: 101-92-8 | C10H10ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101-92-8
Molecular Formula:
C10H10ClNO2
Molecular Mass:
211.65 g/mol
Names and Synonyms:
N-(4-Chlorophenyl)-3-Oxobutanamide
Butanamide, N-(4-chlorophenyl)-3-oxo-
Acetoacetanilide, 4′-chloro-
N-(4-Chlorophenyl)-3-oxobutanamide
Acetoacet-p-chloroanilide
p-Chloroacetoacetanilide
4′-Chloroacetoacetanilide
N-(4-Chlorophenyl)acetoacetamide
NSC 3544
N-(4-Chlorophenyl)acetylacetamide
Identifiers:
SMILES:
CC(=O)CC(=O)Nc1ccc(Cl)cc1
InChI:
InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)
Key Properties
Melting Point
66-67 °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 | 211.65 g/mol | CAS Common Chemistry |
| 211.648 g/mol | RDKit | |
| 211.04000624 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(Cl)C=C1)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=JMRJWEJJUKUBEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66-67 °C | CAS Common Chemistry |
| Name | N-(4-Chlorophenyl)-3-oxobutanamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.2576 | RDKit |
| Molar Refractivity | 55.37970000000002 | RDKit |
