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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
Names and Synonyms:
2-Chloro-N-(2,6-Diethylphenyl)Acetamide
Acetamide, 2-chloro-N-(2,6-diethylphenyl)-
Acetanilide, 2-chloro-2′,6′-diethyl-
2-Chloro-N-(2,6-diethylphenyl)acetamide
2-Chloro-2′,6′-diethylacetanilide
2′,6′-Diethyl-2-chloroacetanilide
2′,6′-Diethylchloroacetanilide
ω-Chloro-2′,6′-diethylacetanilide
NSC 68291
N-(2,6-Diethylphenyl)chloroacetamide
N-(2,6-Diethylphenyl)-2-chloroacetamide
Identifiers:
SMILES:
CCc1cccc(CC)c1N=C(O)CCl
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)
Key Properties
Melting Point
125-128 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.72 g/mol | CAS Common Chemistry |
| 225.71899999999997 g/mol | RDKit | |
| 225.092041812 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 65.64180000000003 | RDKit |
