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5-Acetyl-2-Hydroxybenzamide
CAS: 40187-51-7 | C9H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40187-51-7
Molecular Formula:
C9H9NO3
Molecular Mass:
179.18 g/mol
Names and Synonyms:
5-Acetyl-2-Hydroxybenzamide
Benzamide, 5-acetyl-2-hydroxy-
5-Acetyl-2-hydroxybenzamide
5-Acetylsalicylamide
Identifiers:
SMILES:
CC(=O)c1ccc(O)c(C(=N)O)c1
InChI:
InChI=1S/C9H9NO3/c1-5(11)6-2-3-8(12)7(4-6)9(10)13/h2-4,12H,1H3,(H2,10,13)
Key Properties
Melting Point
217 °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 | 179.18 g/mol | CAS Common Chemistry |
| 179.17499999999998 g/mol | RDKit | |
| 179.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC(=CC=C1O)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3/c1-5(11)6-2-3-8(12)7(4-6)9(10)13/h2-4,12H,1H3,(H2,10,13) | CAS Common Chemistry |
| InChI Key | InChIKey=LWAQTCWTCCNHJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217 °C | CAS Common Chemistry |
| Name | 5-Acetyl-2-hydroxybenzamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.38 Ų | RDKit |
| LogP | 1.47817 | RDKit |
| Molar Refractivity | 47.56880000000001 | RDKit |
