Back to Search
Acetoacetanilide
CAS: 102-01-2 | C10H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-01-2
Molecular Formula:
C10H11NO2
Molecular Mass:
177.20 g/mol
Names and Synonyms:
Acetoacetanilide
Butanamide, 3-oxo-N-phenyl-
Acetoacetanilide
3-Oxo-N-phenylbutanamide
Acetoacetic anilide
α-Acetylacetanilide
β-Ketobutyranilide
Acetoacetic acid anilide
Acetoacetamidobenzene
Acetoacetylanilide
1-(Phenylcarbamoyl)-2-propanone
α-Acetyl-N-phenylacetamide
N-(Acetoacetyl)aniline
N-Phenylacetoacetamide
1-(Phenylamino)-1,3-butanedione
N-Phenyl-3-oxobutanamide
4-(Phenylamino)-2,4-butanedione
Coupler 633
NSC 2656
3-Oxo-N-phenylbutyramide
N-Phenylacetylacetamide
Identifiers:
SMILES:
CC(=O)CC(O)=Nc1ccccc1
InChI:
InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)
Key Properties
Melting Point
86 °C
CAS Common Chemistry
Density
1.26 g/cm³
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 | 177.20 g/mol | CAS Common Chemistry |
| 177.203 g/mol | RDKit | |
| 177.078978592 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.26 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetoacetanilide | CAS Common Chemistry |
| Name | Acetoacetanilide | CAS Common Chemistry |
| Canonical SMILES | O=C(NC=1C=CC=CC1)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=DYRDKSSFIWVSNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.2537000000000003 | RDKit |
| Molar Refractivity | 51.46380000000003 | RDKit |
