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N-(2-Chlorophenyl)-3-Oxobutanamide
CAS: 93-70-9 | C10H10ClNO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
93-70-9
Molecular Formula:
C10H10ClNO2
Molecular Mass:
211.65 g/mol
Names and Synonyms:
N-(2-Chlorophenyl)-3-Oxobutanamide
Butanamide, N-(2-chlorophenyl)-3-oxo-
Acetoacetanilide, 2′-chloro-
N-(2-Chlorophenyl)-3-oxobutanamide
AAoC
Acetoacet-o-chloroanilide
o-Acetoacetochloroanilide
2′-Chloroacetoacetanilide
o-Chloroacetoacetanilide
Acetoacetyl-o-chloroanilide
N-Acetoacetyl-2-chloroaniline
N-(2-Chlorophenyl)acetoacetamide
Acetoacetyl-2-chloroanilide
Acetoacetic acid 2-chloroanilide
Acetoacetic acid o-chloroanilide
NSC 3913
Identifiers:
SMILES:
CC(=O)CC(O)=Nc1ccccc1Cl
InChI:
InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11/h2-5H,6H2,1H3,(H,12,14)
Key Properties
Melting Point
107-108 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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(NC=1C=CC=CC1Cl)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11/h2-5H,6H2,1H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=BFVHBHKMLIBQNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-108 °C | CAS Common Chemistry |
| Name | N-(2-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 | 49.66 Ų | RDKit |
| LogP | 2.9071000000000007 | RDKit |
| Molar Refractivity | 56.473800000000026 | RDKit |
