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N-(2,5-Dichlorophenyl)-3-Oxobutanamide
CAS: 2044-72-6 | C10H9Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2044-72-6
Molecular Formula:
C10H9Cl2NO2
Molecular Mass:
246.09 g/mol
Names and Synonyms:
N-(2,5-Dichlorophenyl)-3-Oxobutanamide
Butanamide, N-(2,5-dichlorophenyl)-3-oxo-
Acetoacetanilide, 2′,5′-dichloro-
N-(2,5-Dichlorophenyl)-3-oxobutanamide
2′,5′-Dichloroacetoacetanilide
Acetoacetic acid-2,5-dichloroanilide
NSC 3911
Identifiers:
SMILES:
CC(=O)CC(O)=Nc1cc(Cl)ccc1Cl
InChI:
InChI=1S/C10H9Cl2NO2/c1-6(14)4-10(15)13-9-5-7(11)2-3-8(9)12/h2-3,5H,4H2,1H3,(H,13,15)
Key Properties
Melting Point
94-96 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 | 246.09 g/mol | CAS Common Chemistry |
| 246.093 g/mol | RDKit | |
| 245.001033888 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC(Cl)=CC=C1Cl)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9Cl2NO2/c1-6(14)4-10(15)13-9-5-7(11)2-3-8(9)12/h2-3,5H,4H2,1H3,(H,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=HLMZZYYGOKOOTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-96 °C | CAS Common Chemistry |
| Name | N-(2,5-Dichlorophenyl)-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 | 49.66 Ų | RDKit |
| LogP | 3.560500000000002 | RDKit |
| Molar Refractivity | 61.48380000000002 | RDKit |
