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Molecule
N-(4-Chloro-2-Methylphenyl)-3-Oxobutanamide
CAS: 20139-55-3 · C11H12ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20139-55-3
- Molecular Formula
- C11H12ClNO2
- Molecular Mass
- 225.68 g/mol
Identifiers
CAS Registry Number
20139-55-3
SMILES
CC(=O)CC(=O)Nc1ccc(Cl)cc1C
InChI Key
ODFRAIZRJMUPCP-UHFFFAOYSA-N
InChI
InChI=1S/C11H12ClNO2/c1-7-5-9(12)3-4-10(7)13-11(15)6-8(2)14/h3-5H,6H2,1-2H3,(H,13,15)
Names and Synonyms
- N-(4-Chloro-2-Methylphenyl)-3-Oxobutanamide Common Name
- Butanamide, N-(4-chloro-2-methylphenyl)-3-oxo- Synonym
- o-Acetoacetotoluidide, 4′-chloro- Synonym
- N-(4-Chloro-2-methylphenyl)-3-oxobutanamide Synonym
- NSC 87579 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.68 g/mol | CAS Common Chemistry |
| 225.67499999999998 g/mol | RDKit | |
| 225.675 g/mol | RDKit | |
| 225.672 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(Cl)C=C1C)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12ClNO2/c1-7-5-9(12)3-4-10(7)13-11(15)6-8(2)14/h3-5H,6H2,1-2H3,(H,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=ODFRAIZRJMUPCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | N-(4-Chloro-2-methylphenyl)-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 | 46.17 Ų | RDKit |
| LogP | 2.566020000000001 | RDKit |
| 2.566 | RDKit | |
| Molar Refractivity | 60.11670000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 225.055656304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 225.68 g/mol. Edit any field — others recompute live.
