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Molecule
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
Identifiers
CAS Registry Number
102-01-2
SMILES
CC(=O)CC(O)=Nc1ccccc1
InChI Key
DYRDKSSFIWVSNM-UHFFFAOYSA-N
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)
Names and Synonyms
- Acetoacetanilide Common Name
- Butanamide, 3-oxo-N-phenyl- Synonym
- Acetoacetanilide Synonym
- 3-Oxo-N-phenylbutanamide Synonym
- Acetoacetic anilide Synonym
- α-Acetylacetanilide Synonym
- β-Ketobutyranilide Synonym
- Acetoacetic acid anilide Synonym
- Acetoacetamidobenzene Synonym
- Acetoacetylanilide Synonym
- 1-(Phenylcarbamoyl)-2-propanone Synonym
- α-Acetyl-N-phenylacetamide Synonym
- N-(Acetoacetyl)aniline Synonym
- N-Phenylacetoacetamide Synonym
- 1-(Phenylamino)-1,3-butanedione Synonym
- N-Phenyl-3-oxobutanamide Synonym
- 4-(Phenylamino)-2,4-butanedione Synonym
- Coupler 633 Synonym
- NSC 2656 Synonym
- 3-Oxo-N-phenylbutyramide Synonym
- N-Phenylacetylacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.20 g/mol | CAS Common Chemistry |
| 177.203 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.26 g/cm3 @ 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 |
| 2.2537 | RDKit | |
| Molar Refractivity | 51.46380000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 177.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 177.20 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO2.
