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Molecule
N-(4-Chlorophenyl)-3-Oxobutanamide
CAS: 101-92-8 · C10H10ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101-92-8
- Molecular Formula
- C10H10ClNO2
- Molecular Mass
- 211.65 g/mol
Identifiers
CAS Registry Number
101-92-8
SMILES
CC(=O)CC(=O)Nc1ccc(Cl)cc1
InChI Key
JMRJWEJJUKUBEA-UHFFFAOYSA-N
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)
Names and Synonyms
- N-(4-Chlorophenyl)-3-Oxobutanamide Common Name
- Butanamide, N-(4-chlorophenyl)-3-oxo- Synonym
- Acetoacetanilide, 4′-chloro- Synonym
- N-(4-Chlorophenyl)-3-oxobutanamide Synonym
- Acetoacet-p-chloroanilide Synonym
- p-Chloroacetoacetanilide Synonym
- 4′-Chloroacetoacetanilide Synonym
- N-(4-Chlorophenyl)acetoacetamide Synonym
- NSC 3544 Synonym
- N-(4-Chlorophenyl)acetylacetamide 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(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 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Ring Count | 1 | RDKit |
| Exact Mass | 211.04000624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 211.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10ClNO2.
