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Molecule
N-(2,5-Dichlorophenyl)-3-Oxobutanamide
CAS: 2044-72-6 · C10H9Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2044-72-6
- Molecular Formula
- C10H9Cl2NO2
- Molecular Mass
- 246.09 g/mol
Identifiers
CAS Registry Number
2044-72-6
SMILES
CC(=O)CC(O)=Nc1cc(Cl)ccc1Cl
InChI Key
HLMZZYYGOKOOTA-UHFFFAOYSA-N
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)
Names and Synonyms
- N-(2,5-Dichlorophenyl)-3-Oxobutanamide Synonym
- Butanamide, N-(2,5-dichlorophenyl)-3-oxo- Synonym
- Acetoacetanilide, 2′,5′-dichloro- Synonym
- N-(2,5-Dichlorophenyl)-3-oxobutanamide Synonym
- 2′,5′-Dichloroacetoacetanilide Synonym
- Acetoacetic acid-2,5-dichloroanilide Synonym
- NSC 3911 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 94-96 °C | CAS Common Chemistry |
| Molecular Mass | 246.09 g/mol | CAS Common Chemistry |
| 246.093 g/mol | RDKit | |
| 246.087 g/mol | chempirical lib | |
| 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 |
| 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 |
| 3.5605 | RDKit | |
| Molar Refractivity | 61.48380000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 245.001033888 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.
External Resources
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MW = 246.09 g/mol. Edit any field — others recompute live.
