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Molecule
2-Chloro-N-(2,6-Diethylphenyl)Acetamide
CAS: 6967-29-9 · C12H16ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6967-29-9
- Molecular Formula
- C12H16ClNO
- Molecular Mass
- 225.72 g/mol
Identifiers
CAS Registry Number
6967-29-9
SMILES
CCc1cccc(CC)c1N=C(O)CCl
InChI Key
LBJVHMAYBNQJBK-UHFFFAOYSA-N
InChI
InChI=1S/C12H16ClNO/c1-3-9-6-5-7-10(4-2)12(9)14-11(15)8-13/h5-7H,3-4,8H2,1-2H3,(H,14,15)
Names and Synonyms
- 2-Chloro-N-(2,6-Diethylphenyl)Acetamide Systematic Name
- Acetamide, 2-chloro-N-(2,6-diethylphenyl)- Synonym
- Acetanilide, 2-chloro-2′,6′-diethyl- Synonym
- 2-Chloro-N-(2,6-diethylphenyl)acetamide Synonym
- 2-Chloro-2′,6′-diethylacetanilide Synonym
- 2′,6′-Diethyl-2-chloroacetanilide Synonym
- 2′,6′-Diethylchloroacetanilide Synonym
- ω-Chloro-2′,6′-diethylacetanilide Synonym
- NSC 68291 Synonym
- N-(2,6-Diethylphenyl)chloroacetamide Synonym
- N-(2,6-Diethylphenyl)-2-chloroacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.72 g/mol | CAS Common Chemistry |
| 225.71899999999997 g/mol | RDKit | |
| 225.719 g/mol | RDKit | |
| 225.716 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C(=CC=CC1CC)CC)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C12H16ClNO/c1-3-9-6-5-7-10(4-2)12(9)14-11(15)8-13/h5-7H,3-4,8H2,1-2H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=LBJVHMAYBNQJBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-128 °C | CAS Common Chemistry |
| Name | 2-Chloro-N-(2,6-diethylphenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 3.638200000000002 | RDKit |
| 3.6382 | RDKit | |
| Molar Refractivity | 65.64180000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 225.092041812 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 = 225.72 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16ClNO.
