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Molecule
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
Identifiers
CAS Registry Number
93-70-9
SMILES
CC(=O)CC(O)=Nc1ccccc1Cl
InChI Key
BFVHBHKMLIBQNN-UHFFFAOYSA-N
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)
Names and Synonyms
- N-(2-Chlorophenyl)-3-Oxobutanamide Synonym
- Butanamide, N-(2-chlorophenyl)-3-oxo- Synonym
- Acetoacetanilide, 2′-chloro- Synonym
- N-(2-Chlorophenyl)-3-oxobutanamide Synonym
- AAoC Synonym
- Acetoacet-o-chloroanilide Synonym
- o-Acetoacetochloroanilide Synonym
- 2′-Chloroacetoacetanilide Synonym
- o-Chloroacetoacetanilide Synonym
- Acetoacetyl-o-chloroanilide Synonym
- N-Acetoacetyl-2-chloroaniline Synonym
- N-(2-Chlorophenyl)acetoacetamide Synonym
- Acetoacetyl-2-chloroanilide Synonym
- Acetoacetic acid 2-chloroanilide Synonym
- Acetoacetic acid o-chloroanilide Synonym
- NSC 3913 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.65 g/mol | CAS Common Chemistry |
| 211.648 g/mol | RDKit | |
| 211.645 g/mol | chempirical lib | |
| 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 |
| 2.9071 | RDKit | |
| Molar Refractivity | 56.473800000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 211.04000624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 211.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10ClNO2.
