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N-(2,6-Dimethylphenyl)Acetamide
CAS: 2198-53-0 | C10H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2198-53-0
Molecular Formula:
C10H13NO
Molecular Mass:
163.22 g/mol
Names and Synonyms:
N-(2,6-Dimethylphenyl)Acetamide
Acetamide, N-(2,6-dimethylphenyl)-
2′,6′-Acetoxylidide
N-(2,6-Dimethylphenyl)acetamide
2′,6′-Dimethylacetanilide
N-Acetyl-2,6-xylidine
N-Acetyl-2,6-dimethylaniline
NSC 54130
Identifiers:
SMILES:
CC(O)=Nc1c(C)cccc1C
InChI:
InChI=1S/C10H13NO/c1-7-5-4-6-8(2)10(7)11-9(3)12/h4-6H,1-3H3,(H,11,12)
Key Properties
Boiling Point
126 °C
CAS Common Chemistry
Melting Point
182-184 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 163.22 g/mol | CAS Common Chemistry |
| 163.21999999999997 g/mol | RDKit | |
| 163.099714036 g/mol | RDKit | |
| Boiling Point | 126 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NC=1C(=CC=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO/c1-7-5-4-6-8(2)10(7)11-9(3)12/h4-6H,1-3H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NRPTXWYBRKRZES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-184 °C | CAS Common Chemistry |
| Name | N-(2,6-Dimethylphenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.911340000000002 | RDKit |
| Molar Refractivity | 51.31380000000003 | RDKit |
