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O-Acetoacetotoluidide
CAS: 93-68-5 | C11H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-68-5
Molecular Formula:
C11H13NO2
Molecular Mass:
191.23 g/mol
Names and Synonyms:
O-Acetoacetotoluidide
Butanamide, N-(2-methylphenyl)-3-oxo-
o-Acetoacetotoluidide
N-(2-Methylphenyl)-3-oxobutanamide
2-(Acetoacetylamino)toluene
2′-Methylacetoacetanilide
o-Methylacetoacetanilide
Acetoacetic acid 2-methylanilide
2-Methylacetoacetanilide
Acetoacetic acid o-toluidide
NSC 7655
N-(2-Methylphenyl)acetoacetamide
N-Acetoacetyl-o-toluidine
N-Acetoacetyl-2-methylaniline
3-Oxo-N-o-tolyl-butyramide
Identifiers:
SMILES:
CC(=O)CC(O)=Nc1ccccc1C
InChI:
InChI=1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)
Key Properties
Melting Point
107-108 °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 |
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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 | 191.23 g/mol | CAS Common Chemistry |
| 191.094628656 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1C)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=TVZIWRMELPWPPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-108 °C | CAS Common Chemistry |
| Name | o-Acetoacetotoluidide | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.562120000000001 | RDKit |
| Molar Refractivity | 56.20080000000003 | RDKit |
